2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid

C18H18O2S — CID 175107636

IUPAC2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid
SMILESCCCC(=CSc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H18O2S/c1-2-6-16(18(19)20)13-21-17-11-9-15(10-12-17)14-7-4-3-5-8-14/h3-5,7-13H,2,6H2,1H3,(H,19,20)
InChIKeyOJCYHOPBMZVXCV-UHFFFAOYSA-N
MW298.41 g/mol
LogP5.21
Rot. Bonds6

About 2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid

2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid (PubChem CID 175107636) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid.

Molecular Properties

Compound Name2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid
PubChem CID175107636
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid
SMILESCCCC(=CSc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C18H18O2S/c1-2-6-16(18(19)20)13-21-17-11-9-15(10-12-17)14-7-4-3-5-8-14/h3-5,7-13H,2,6H2,1H3,(H,19,20)
InChIKeyOJCYHOPBMZVXCV-UHFFFAOYSA-N
XLogP5.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.41
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl)sulfanyl 2-methylidenedecanoate
CID 175054241
1,1'-biphenyl;heptadecan-9-one
CID 19613965
[(E)-1-phenylsulfanylpent-1-en-2-yl] thiocyanate
CID 91715400
2-[(4-chlorophenyl)methylidene]pentanoic acid
CID 3248442
(3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid
CID 54089871
(Z)-2-(acetylsulfanylmethyl)-3-(4-phenylphenyl)prop-2-enoic acid
CID 86750592
(1R)-1-hydroxy-1-(4-phenylphenyl)heptan-3-one
CID 10588977
diethyl 2-(phenylsulfanylmethylidene)propanedioate
CID 11208259
(4-phenylphenyl)sulfanyl 2-methylprop-2-enoate
CID 139698349
(2E)-2-benzylidenehexanoic acid
CID 5354388
phenyl N-phenyl-2-(phenylsulfanylmethylidene)hexanimidothioate
CID 67542990
ethyl (2S)-2-hydroxy-3-(4-phenylphenyl)sulfanylpropanoate
CID 129389889

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid?
The IUPAC name of 2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid (CID 175107636) is 2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid.
What is the SMILES notation for 2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid?
The canonical SMILES for 2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid is CCCC(=CSc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid?
The InChIKey is OJCYHOPBMZVXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-2-6-16(18(19)20)13-21-17-11-9-15(10-12-17)14-7-4-3-5-8-14/h3-5,7-13H,2,6H2,1H3,(H,19,20).
What are the key properties of 2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid?
2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid has a molecular weight of 298.41 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid is sourced from PubChem (CID 175107636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).