NP-MRD: Showing NP-Card for 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin (NP0337082)

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Record Information

Version

2.0

Created at

2024-09-11 09:11:49 UTC

Updated at

2024-09-11 09:11:49 UTC

NP-MRD ID

NP0337082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin

Description

5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin belongs to the class of organic compounds known as organoheterocyclic compounds. Organoheterocyclic compounds are compounds containing a ring with least one carbon atom and one non-carbon atom. 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin is possibly neutral. Outside of the human body, 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin has been detected, but not quantified in, alcoholic beverages. This could make 5,8-dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061310152D          

 14 14  0  0  0  0            999 V2000
    2.4248    4.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    2.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0821    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581    1.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.3497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959   -0.6654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7581   -0.3497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C1=C\CSSSSC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16S4/c1-9(2)4-3-5-10-6-7-11-13-14-12-8-10/h4,6H,3,5,7-8H2,1-2H3/b10-6-

> <INCHI_KEY>
OKRAIIIRDYCGGZ-POHAHGRESA-N

> <FORMULA>
C10H16S4

> <MOLECULAR_WEIGHT>
264.494

> <EXACT_MASS>
264.013483272

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.231795921545245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(4-methylpent-3-en-1-yl)-5,8-dihydro-1,2,3,4-tetrathiocine

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
4.746170560666666

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.03739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4-methylpent-3-en-1-yl)-5,8-dihydro-1,2,3,4-tetrathiocine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.526   8.942   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.860   6.632   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.193   5.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.193   6.632   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.859   4.322   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.436   2.193   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.153   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.282   2.193   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.526   7.402   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.859   2.782   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       0.436  -0.653   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0       3.871   0.770   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0       1.859  -1.242   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0       3.282  -0.653   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    9                                                       
CONECT    5    3   10                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8   10   12                                                       
CONECT    9    1    2    4                                                  
CONECT   10    5    6    8                                                  
CONECT   11    7   13                                                       
CONECT   12    8   14                                                       
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Value	Source
6-(4-Methyl-3-pentenyl)-1,2,3,4-tetrathia-6-cyclooctene	HMDB

Chemical Formula

C₁₀H₁₆S₄

Average Mass

264.4940 Da

Monoisotopic Mass

264.01348 Da

IUPAC Name

6-(4-methylpent-3-en-1-yl)-5,8-dihydro-1,2,3,4-tetrathiocine

Traditional Name

6-(4-methylpent-3-en-1-yl)-5,8-dihydro-1,2,3,4-tetrathiocine

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C1=C\CSSSSC1

InChI Identifier

InChI=1S/C10H16S4/c1-9(2)4-3-5-10-6-7-11-13-14-12-8-10/h4,6H,3,5,7-8H2,1-2H3/b10-6-

InChI Key

OKRAIIIRDYCGGZ-POHAHGRESA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organoheterocyclic compounds. Organoheterocyclic compounds are compounds containing a ring with least one carbon atom and one non-carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Organoheterocyclic compounds

Alternative Parents

Hydrocarbon derivatives

Substituents

Organoheterocyclic compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.69	ALOGPS
logP	4.75	ChemAxon
logS	-4.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.04 m³·mol⁻¹	ChemAxon
Polarizability	28.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0038142

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017370

KNApSAcK ID

Not Available

Chemspider ID

9087659

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10912402

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin (NP0337082)

MOL for NP0337082 (5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin)

3D MOL for NP0337082 (5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin)

3D SDF for NP0337082 (5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin)

3D-SDF for NP0337082 (5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin)

PDB for NP0337082 (5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin)

3D PDB for NP0337082 (5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin)

SMILES for NP0337082 (5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin)

INCHI for NP0337082 (5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin)

Structure for NP0337082 (5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin)

3D Structure for NP0337082 (5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin)