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Showing NP-Card for 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid (NP0339375)

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Record Information
Version2.0
Created at2024-09-11 21:31:27 UTC
Updated at2024-09-11 21:31:27 UTC
NP-MRD IDNP0339375
Secondary Accession NumbersNone
Natural Product Identification
Common Name8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
Description Based on a literature review very few articles have been published on 8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339375 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)


  Mrv2104 05272300032D          

 14 13  0  0  0  0            999 V2000
    5.3328   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -8.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -7.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -8.2337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -9.4712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6196   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341   -8.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for NP0339375 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)

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3D SDF for NP0339375 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)

  Mrv2104 05272300032D          

 14 13  0  0  0  0            999 V2000
    5.3328   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1907   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -8.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -8.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -7.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052   -8.2337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -9.4712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6196   -8.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341   -8.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCSCCC(S)CCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C9H19NO2S2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H,11,12)

> <INCHI_KEY>
YNZQCBXDUUGFIX-UHFFFAOYNA-N

> <FORMULA>
C9H19NO2S2

> <MOLECULAR_WEIGHT>
237.38

> <EXACT_MASS>
237.085721204

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
26.956124541489714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid

> <JCHEM_LOGP>
-0.8259533793213616

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.067361201339093

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.354484102593489

> <JCHEM_PKA_STRONGEST_BASIC>
8.322692038145012

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
63.68130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339375 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)
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PDB for NP0339375 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       9.955 -16.140   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.621 -15.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.288 -15.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287 -16.140   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.956 -15.370   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.289 -16.140   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.622 -16.140   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.954 -15.370   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.620 -16.140   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.954 -13.830   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0      16.623 -15.370   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0      12.622 -17.680   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      17.957 -16.140   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      19.290 -15.370   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    7    6                                                       
CONECT    6    5   11                                                       
CONECT    7    3    5   12                                                  
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   13                                                       
CONECT   12    7                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0339375 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)
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SMILES for NP0339375 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)
NCSCCC(S)CCCCC(O)=O
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INCHI for NP0339375 (8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoic acid)
InChI=1/C9H19NO2S2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H,11,12)
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Synonyms
ValueSource
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanoateGenerator
8-[(Aminomethyl)sulphanyl]-6-sulphanyloctanoateGenerator
8-[(Aminomethyl)sulphanyl]-6-sulphanyloctanoic acidGenerator
Chemical FormulaC9H19NO2S2
Average Mass237.3800 Da
Monoisotopic Mass237.08572 Da
IUPAC Name8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
Traditional Name8-[(aminomethyl)sulfanyl]-6-sulfanyloctanoic acid
CAS Registry NumberNot Available
SMILES
NCSCCC(S)CCCCC(O)=O
InChI Identifier
InChI=1/C9H19NO2S2/c10-7-14-6-5-8(13)3-1-2-4-9(11)12/h8,13H,1-7,10H2,(H,11,12)
InChI KeyYNZQCBXDUUGFIX-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.83ChemAxon
pKa (Strongest Acidic)4.35ChemAxon
pKa (Strongest Basic)8.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity63.68 m³·mol⁻¹ChemAxon
Polarizability26.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available