2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid

C16H21NO2S — CID 106708527

IUPAC2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid
SMILESCC(C)(C#N)CCCCSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H21NO2S/c1-16(2,12-17)9-3-4-10-20-14-7-5-13(6-8-14)11-15(18)19/h5-8H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyJIYPTPHSZKWMDN-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.13
Rot. Bonds8

About 2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid

2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid (PubChem CID 106708527) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid
PubChem CID106708527
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid
SMILESCC(C)(C#N)CCCCSc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H21NO2S/c1-16(2,12-17)9-3-4-10-20-14-7-5-13(6-8-14)11-15(18)19/h5-8H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyJIYPTPHSZKWMDN-UHFFFAOYSA-N
XLogP4.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-hydroxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106713676
6-[4-(1-hydroxyethyl)phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714624
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603
6-(4-methoxyphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712580
2-[4-(3-methoxypropylsulfanyl)phenyl]acetic acid
CID 64928366
6-(3,4-dimethylphenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712588
6-(3,4-difluorophenyl)sulfanyl-2,2-dimethylhexanenitrile
CID 106712606
2-[4-(3-ethoxypropylsulfanyl)phenyl]acetic acid
CID 65176720
6-[4-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylhexanenitrile
CID 106714604
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid
CID 64927564
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid (CID 106708527) is 2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid is CC(C)(C#N)CCCCSc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid?
The InChIKey is JIYPTPHSZKWMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-16(2,12-17)9-3-4-10-20-14-7-5-13(6-8-14)11-15(18)19/h5-8H,3-4,9-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid?
2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid has a molecular weight of 291.42 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyano-5-methylhexyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 106708527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).