4-(3-phenylpropylsulfanyl)benzoic acid

C16H16O2S — CID 22487003

IUPAC4-(3-phenylpropylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SCCCc2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c17-16(18)14-8-10-15(11-9-14)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H,17,18)
InChIKeyBOFZTNUCPWJFKH-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.11
Rot. Bonds6

About 4-(3-phenylpropylsulfanyl)benzoic acid

4-(3-phenylpropylsulfanyl)benzoic acid (PubChem CID 22487003) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-(3-phenylpropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(3-phenylpropylsulfanyl)benzoic acid
PubChem CID22487003
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name4-(3-phenylpropylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SCCCc2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c17-16(18)14-8-10-15(11-9-14)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H,17,18)
InChIKeyBOFZTNUCPWJFKH-UHFFFAOYSA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
4-(3-phenylpropylsulfanylmethyl)benzoic acid
CID 82178239
1-bromo-4-(3-phenylpropylsulfanyl)benzene
CID 68820454
1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
CID 70396205
4-(1-hydroxy-4-phenylbutyl)benzoic acid
CID 14816598
4-(4-butylsulfanylphenyl)benzoic acid
CID 70387556
isothiocyanic acid;3-phenylpropylsulfanylbenzene
CID 87949810
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
2-bromo-5-(4-phenylbutylsulfanyl)benzoic acid
CID 114332962
4-[4-(diethylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 43169843
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropylsulfanyl)benzoic acid?
The IUPAC name of 4-(3-phenylpropylsulfanyl)benzoic acid (CID 22487003) is 4-(3-phenylpropylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(3-phenylpropylsulfanyl)benzoic acid?
The canonical SMILES for 4-(3-phenylpropylsulfanyl)benzoic acid is O=C(O)c1ccc(SCCCc2ccccc2)cc1.
What is the InChIKey of 4-(3-phenylpropylsulfanyl)benzoic acid?
The InChIKey is BOFZTNUCPWJFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c17-16(18)14-8-10-15(11-9-14)19-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11H,4,7,12H2,(H,17,18).
What are the key properties of 4-(3-phenylpropylsulfanyl)benzoic acid?
4-(3-phenylpropylsulfanyl)benzoic acid has a molecular weight of 272.37 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropylsulfanyl)benzoic acid is sourced from PubChem (CID 22487003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).