2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid

C16H16O2S — CID 82045199

IUPAC2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid
SMILESCc1cccc(-c2ccc(SC(C)C(=O)O)cc2)c1
InChIInChI=1S/C16H16O2S/c1-11-4-3-5-14(10-11)13-6-8-15(9-7-13)19-12(2)16(17)18/h3-10,12H,1-2H3,(H,17,18)
InChIKeyUMFAAKIMEMTFRG-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.23
Rot. Bonds4

About 2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid

2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid (PubChem CID 82045199) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid
PubChem CID82045199
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid
SMILESCc1cccc(-c2ccc(SC(C)C(=O)O)cc2)c1
InChIInChI=1S/C16H16O2S/c1-11-4-3-5-14(10-11)13-6-8-15(9-7-13)19-12(2)16(17)18/h3-10,12H,1-2H3,(H,17,18)
InChIKeyUMFAAKIMEMTFRG-UHFFFAOYSA-N
XLogP4.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-methylnaphthalen-2-yl)sulfanylpropanoic acid
CID 116852471
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
2-(4-fluorophenyl)sulfanylpropanoic acid
CID 11820095
1-methyl-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]benzene
CID 153438411
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051
3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one
CID 82541284
2-(4-acetylphenyl)sulfanylpropanoic acid
CID 43627889
methane;1-methyl-3-(4-methylphenyl)benzene
CID 158328523
1-methyl-3-[4-[3-(4-methylphenyl)phenyl]phenyl]benzene
CID 58892418
ethane;1-methyl-3-phenylbenzene
CID 142040878
2-(4-formylphenyl)sulfanylpropanoic acid
CID 112704101
2-(2,5-dimethylphenyl)sulfanylpropanoic acid
CID 16785629

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid (CID 82045199) is 2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid is Cc1cccc(-c2ccc(SC(C)C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid?
The InChIKey is UMFAAKIMEMTFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c1-11-4-3-5-14(10-11)13-6-8-15(9-7-13)19-12(2)16(17)18/h3-10,12H,1-2H3,(H,17,18).
What are the key properties of 2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid?
2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid has a molecular weight of 272.37 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylphenyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 82045199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).