6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid

C14H17NO2S — CID 117098055

IUPAC6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid
SMILESN#Cc1cccc(CSCCCCCC(=O)O)c1
InChIInChI=1S/C14H17NO2S/c15-10-12-5-4-6-13(9-12)11-18-8-3-1-2-7-14(16)17/h4-6,9H,1-3,7-8,11H2,(H,16,17)
InChIKeyVKJIMHZLZHSCTM-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.44
Rot. Bonds8

About 6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid

6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid (PubChem CID 117098055) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid
PubChem CID117098055
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid
SMILESN#Cc1cccc(CSCCCCCC(=O)O)c1
InChIInChI=1S/C14H17NO2S/c15-10-12-5-4-6-13(9-12)11-18-8-3-1-2-7-14(16)17/h4-6,9H,1-3,7-8,11H2,(H,16,17)
InChIKeyVKJIMHZLZHSCTM-UHFFFAOYSA-N
XLogP3.44
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid
CID 117097942
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
4-benzylsulfanylbutanoic acid
CID 22388924
5-[(3-methoxycarbonylphenyl)methylsulfanyl]pentanoic acid
CID 117097914
3-(3-methylbutylsulfanylmethyl)benzonitrile
CID 82178223
3-(3-benzylsulfanylpropoxy)benzonitrile
CID 43289934
4-[(3-carbamothioylphenyl)methylsulfanyl]butanoic acid
CID 82178711
3-(3-oxobutan-2-ylsulfanylmethyl)benzonitrile
CID 82178335
3-(3-aminobutylsulfanylmethyl)benzonitrile
CID 66233503
7-[(3-cyanobenzoyl)amino]heptanoic acid
CID 24707354
N-[(2R)-butan-2-yl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8964705
(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid
CID 107774427

Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid?
The IUPAC name of 6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid (CID 117098055) is 6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid.
What is the SMILES notation for 6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid?
The canonical SMILES for 6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid is N#Cc1cccc(CSCCCCCC(=O)O)c1.
What is the InChIKey of 6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid?
The InChIKey is VKJIMHZLZHSCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c15-10-12-5-4-6-13(9-12)11-18-8-3-1-2-7-14(16)17/h4-6,9H,1-3,7-8,11H2,(H,16,17).
What are the key properties of 6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid?
6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid has a molecular weight of 263.36 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-cyanophenyl)methylsulfanyl]hexanoic acid is sourced from PubChem (CID 117098055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).