5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid

C13H13NO2S — CID 175474411

IUPAC5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid
SMILESCC(CCC(=O)O)C(=S)c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO2S/c1-9(2-7-12(15)16)13(17)11-5-3-10(8-14)4-6-11/h3-6,9H,2,7H2,1H3,(H,15,16)
InChIKeySNINGXPRBSJOEF-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.78
Rot. Bonds5

About 5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid

5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid (PubChem CID 175474411) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid.

Molecular Properties

Compound Name5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid
PubChem CID175474411
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid
SMILESCC(CCC(=O)O)C(=S)c1ccc(C#N)cc1
InChIInChI=1S/C13H13NO2S/c1-9(2-7-12(15)16)13(17)11-5-3-10(8-14)4-6-11/h3-6,9H,2,7H2,1H3,(H,15,16)
InChIKeySNINGXPRBSJOEF-UHFFFAOYSA-N
XLogP2.78
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 102579433
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CID 143422626
2-[(4-cyanobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780601
2-[1-(4-cyanophenyl)ethylideneamino]acetic acid
CID 123488145
4-[2-(3-methylbutylsulfanyl)acetyl]benzonitrile
CID 107752768
3-[(4-cyanobenzoyl)-ethylamino]propanoic acid
CID 54899068
2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid
CID 65065694
4-(2-bromopropanoyl)benzonitrile
CID 22563379
propan-2-yl 4-cyanobenzenecarbodithioate
CID 156556033
benzonitrile;butanoic acid
CID 67781984
2-(4-cyanobenzoyl)butanoic acid
CID 67830865

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid?
The IUPAC name of 5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid (CID 175474411) is 5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid.
What is the SMILES notation for 5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid?
The canonical SMILES for 5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid is CC(CCC(=O)O)C(=S)c1ccc(C#N)cc1.
What is the InChIKey of 5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid?
The InChIKey is SNINGXPRBSJOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c1-9(2-7-12(15)16)13(17)11-5-3-10(8-14)4-6-11/h3-6,9H,2,7H2,1H3,(H,15,16).
What are the key properties of 5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid?
5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid has a molecular weight of 247.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyanophenyl)-4-methyl-5-sulfanylidenepentanoic acid is sourced from PubChem (CID 175474411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).