4-(3-phenylpropylsulfanylmethyl)benzoic acid

C17H18O2S — CID 82178239

IUPAC4-(3-phenylpropylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSCCCc2ccccc2)cc1
InChIInChI=1S/C17H18O2S/c18-17(19)16-10-8-15(9-11-16)13-20-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,18,19)
InChIKeyRVOXTWJVDBEIPU-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.25
Rot. Bonds7

About 4-(3-phenylpropylsulfanylmethyl)benzoic acid

4-(3-phenylpropylsulfanylmethyl)benzoic acid (PubChem CID 82178239) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(3-phenylpropylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-phenylpropylsulfanylmethyl)benzoic acid
PubChem CID82178239
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name4-(3-phenylpropylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(CSCCCc2ccccc2)cc1
InChIInChI=1S/C17H18O2S/c18-17(19)16-10-8-15(9-11-16)13-20-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,18,19)
InChIKeyRVOXTWJVDBEIPU-UHFFFAOYSA-N
XLogP4.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.25
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-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
4-benzylsulfanylbutanoic acid
CID 22388924
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
3-(3-phenylpropylsulfanyl)propanoic acid
CID 24691537
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
4-(2-benzylsulfanylethyl)phenol
CID 160730782
4-(4-iodobutyl)benzoic acid
CID 86118519
2-(3-benzylsulfanylpropyl)phenol
CID 15322693
4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid
CID 60657009

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenylpropylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-(3-phenylpropylsulfanylmethyl)benzoic acid (CID 82178239) is 4-(3-phenylpropylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-(3-phenylpropylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-(3-phenylpropylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(CSCCCc2ccccc2)cc1.
What is the InChIKey of 4-(3-phenylpropylsulfanylmethyl)benzoic acid?
The InChIKey is RVOXTWJVDBEIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S/c18-17(19)16-10-8-15(9-11-16)13-20-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13H2,(H,18,19).
What are the key properties of 4-(3-phenylpropylsulfanylmethyl)benzoic acid?
4-(3-phenylpropylsulfanylmethyl)benzoic acid has a molecular weight of 286.40 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylpropylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 82178239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).