2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid

C16H21NO2S — CID 65256453

IUPAC2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid
SMILESCC(C)(C#N)CCCSC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO2S/c1-16(2,12-17)9-6-10-20-14(15(18)19)11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,18,19)
InChIKeyHWQDEXKCZKMIMY-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.75
Rot. Bonds8

About 2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid

2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid (PubChem CID 65256453) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid
PubChem CID65256453
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid
SMILESCC(C)(C#N)CCCSC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO2S/c1-16(2,12-17)9-6-10-20-14(15(18)19)11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,18,19)
InChIKeyHWQDEXKCZKMIMY-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
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

2-(4-methoxybutylsulfanyl)-3-phenylpropanoic acid
CID 104646827
2-(5-fluoropentylsulfanyl)-3-phenylpropanoic acid
CID 114280185
2-(2-hydroxypropylsulfanyl)-3-phenylpropanoic acid
CID 60884545
2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]-3-phenylpropanoic acid
CID 65480507
(2S)-2-methylsulfanyl-3-phenylpropanoic acid
CID 6426746
(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
2-(2,2-difluoroethylsulfanyl)-3-phenylpropanoic acid
CID 60922642
2-(3-amino-2-methyl-3-oxopropyl)sulfanyl-3-phenylpropanoic acid
CID 60793469
2-[2-(1-oxo-1,3-diphenylpropan-2-yl)sulfanylethylsulfanyl]-1,3-diphenylpropan-1-one
CID 175703291
2-(2-hydroxy-2-phenylethyl)sulfanyl-3-phenylpropanoic acid
CID 60883933
2-(2,2-diethoxyethylsulfanyl)-3-phenylpropanoic acid
CID 81093047
2-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-phenylpropanoic acid
CID 62890301

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid?
The IUPAC name of 2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid (CID 65256453) is 2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid is CC(C)(C#N)CCCSC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid?
The InChIKey is HWQDEXKCZKMIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-16(2,12-17)9-6-10-20-14(15(18)19)11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-11H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid?
2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid has a molecular weight of 291.42 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-4-methylpentyl)sulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 65256453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).