NP-MRD: Showing NP-Card for 2-(Ethylsulfinylmethyl)phenyl methylcarbamate (NP0336947)

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Record Information

Version

2.0

Created at

2024-09-11 08:33:11 UTC

Updated at

2024-09-11 08:33:11 UTC

NP-MRD ID

NP0336947

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(Ethylsulfinylmethyl)phenyl methylcarbamate

Description

2-(Ethylsulfinylmethyl)phenyl methylcarbamate belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group. Based on a literature review very few articles have been published on 2-(Ethylsulfinylmethyl)phenyl methylcarbamate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262311052D          

 16 16  0  0  0  0            999 V2000
    1.6623    1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    0.6703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334    0.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2334   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1956   -0.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -1.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -0.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCS(=O)CC1=C(OC(=O)NC)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

> <INCHI_KEY>
OMOLDRXZKFFGJI-UHFFFAOYNA-N

> <FORMULA>
C11H15NO3S

> <MOLECULAR_WEIGHT>
241.31

> <EXACT_MASS>
241.077264521

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.83254336493389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate

> <JCHEM_LOGP>
0.4751853663333337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.685277690428656

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.770832758232425

> <JCHEM_PKA_STRONGEST_BASIC>
-8.07425149363991

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
64.73680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ethiofencarb sulfoxide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       3.103   3.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.769   2.791   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       1.769   1.251   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       3.103   0.481   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.436   0.481   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.436  -1.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.769  -1.829   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.769  -3.369   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.436  -4.139   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.898  -3.369   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.898  -1.829   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.232  -1.059   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.565  -1.829   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.565  -3.369   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -4.899  -1.059   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -6.233  -1.829   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

View in JSmol

Synonyms

Value	Source
2-(Ethylsulfinylmethyl)phenyl methylcarbamic acid	Generator
2-(Ethylsulphinylmethyl)phenyl methylcarbamate	Generator
2-(Ethylsulphinylmethyl)phenyl methylcarbamic acid	Generator

Chemical Formula

C₁₁H₁₅NO₃S

Average Mass

241.3100 Da

Monoisotopic Mass

241.07726 Da

IUPAC Name

2-[(ethanesulfinyl)methyl]phenyl N-methylcarbamate

Traditional Name

ethiofencarb sulfoxide

CAS Registry Number

Not Available

SMILES

CCS(=O)CC1=C(OC(=O)NC)C=CC=C1

InChI Identifier

InChI=1/C11H15NO3S/c1-3-16(14)8-9-6-4-5-7-10(9)15-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

InChI Key

OMOLDRXZKFFGJI-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as phenyl methylcarbamates. These are aromatic compounds containing a methylcarbamic acid esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenyl methylcarbamates

Direct Parent

Phenyl methylcarbamates

Alternative Parents

Substituents

Phenyl methylcarbamate
Benzyl alkyl sulfoxide
Benzyl sulfoxide
Phenoxy compound
Carbamic acid ester
Carbonic acid derivative
Sulfoxide
Sulfinyl compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.48	ChemAxon
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	-8.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.74 m³·mol⁻¹	ChemAxon
Polarizability	24.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-(Ethylsulfinylmethyl)phenyl methylcarbamate (NP0336947)

MOL for NP0336947 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

3D MOL for NP0336947 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

3D SDF for NP0336947 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

3D-SDF for NP0336947 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

PDB for NP0336947 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

3D PDB for NP0336947 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

SMILES for NP0336947 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

INCHI for NP0336947 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

Structure for NP0336947 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)

3D Structure for NP0336947 (2-(Ethylsulfinylmethyl)phenyl methylcarbamate)