2-(4-phenylphenyl)-2-sulfanylbutanoic acid

C16H16O2S — CID 87170699

IUPAC2-(4-phenylphenyl)-2-sulfanylbutanoic acid
SMILESCCC(S)(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c1-2-16(19,15(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,19H,2H2,1H3,(H,17,18)
InChIKeyLYZPNIQBSJTOCP-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.97
Rot. Bonds4

About 2-(4-phenylphenyl)-2-sulfanylbutanoic acid

2-(4-phenylphenyl)-2-sulfanylbutanoic acid (PubChem CID 87170699) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-2-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4-phenylphenyl)-2-sulfanylbutanoic acid
PubChem CID87170699
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name2-(4-phenylphenyl)-2-sulfanylbutanoic acid
SMILESCCC(S)(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c1-2-16(19,15(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,19H,2H2,1H3,(H,17,18)
InChIKeyLYZPNIQBSJTOCP-UHFFFAOYSA-N
XLogP3.97
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)-2-sulfanylbutanoic acid
CID 87184437
2-hydroxy-2-(4-phenylphenyl)butanoic acid;hydrate
CID 117062352
2-(3,5-dimethylphenyl)-2-sulfanylbutanoic acid
CID 174655569
3-amino-2-phenyl-2-sulfanylpropanoic acid
CID 152609798
ethane;4-phenylbenzoic acid;propane
CID 156791718
2,2,3-trifluoro-3-(4-phenylphenyl)pentanamide
CID 69092136
1,1-difluoro-1-(4-phenylphenyl)propan-2-one
CID 71022279
4-(4-phenylphenyl)-4-sulfanyl-4-(trifluoromethoxy)butanoic acid
CID 87170668
3-(ethylamino)-3-(4-phenylphenyl)butanoic acid
CID 65233928
1,1'-biphenyl;methanol;propane
CID 91033003
1,1'-biphenyl;propanoyl bromide
CID 175328868
1-(4-phenylphenyl)ethane-1,1-diol
CID 67813476

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-2-sulfanylbutanoic acid?
The IUPAC name of 2-(4-phenylphenyl)-2-sulfanylbutanoic acid (CID 87170699) is 2-(4-phenylphenyl)-2-sulfanylbutanoic acid.
What is the SMILES notation for 2-(4-phenylphenyl)-2-sulfanylbutanoic acid?
The canonical SMILES for 2-(4-phenylphenyl)-2-sulfanylbutanoic acid is CCC(S)(C(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)-2-sulfanylbutanoic acid?
The InChIKey is LYZPNIQBSJTOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-2-16(19,15(17)18)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11,19H,2H2,1H3,(H,17,18).
What are the key properties of 2-(4-phenylphenyl)-2-sulfanylbutanoic acid?
2-(4-phenylphenyl)-2-sulfanylbutanoic acid has a molecular weight of 272.37 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-2-sulfanylbutanoic acid is sourced from PubChem (CID 87170699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).