6-(4-benzylphenyl)sulfanylhexanoic acid

C19H22O2S — CID 15667433

IUPAC6-(4-benzylphenyl)sulfanylhexanoic acid
SMILESO=C(O)CCCCCSc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C19H22O2S/c20-19(21)9-5-2-6-14-22-18-12-10-17(11-13-18)15-16-7-3-1-4-8-16/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,20,21)
InChIKeyNDMYDBUOEKGGHI-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.01
Rot. Bonds9

About 6-(4-benzylphenyl)sulfanylhexanoic acid

6-(4-benzylphenyl)sulfanylhexanoic acid (PubChem CID 15667433) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 6-(4-benzylphenyl)sulfanylhexanoic acid.

Molecular Properties

Compound Name6-(4-benzylphenyl)sulfanylhexanoic acid
PubChem CID15667433
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name6-(4-benzylphenyl)sulfanylhexanoic acid
SMILESO=C(O)CCCCCSc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C19H22O2S/c20-19(21)9-5-2-6-14-22-18-12-10-17(11-13-18)15-16-7-3-1-4-8-16/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,20,21)
InChIKeyNDMYDBUOEKGGHI-UHFFFAOYSA-N
XLogP5.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.01
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

6,8-Bis((phenylmethyl)thio)octanoic acid
CID 24770514
2,2'-Sulfanediylbis(phenylacetic acid)
CID 269264
4-(Methylthio)phenylacetic acid
CID 4983912
2-(3''-Ethylsulfanyl-biphenyl-4-yl)-propionic acid
CID 9817355
3-((4-Methylphenyl)thio)propionic acid
CID 83694
3-[4-(Methylsulfanyl)phenyl]propanoic acid
CID 3801098
4-(4-Methylphenyl)-2-[(4-methylphenyl)sulfanyl]-4-oxobutanoic acid
CID 2729589
3-(Biphenyl-4-sulfonyl)-propionic acid
CID 515130
3-(2-Carboxy-ethylsulfanyl)-3-[2-(8-phenyl-octyl)-phenyl]-propionic acid
CID 9803418
Benzenepropanoic acid, beta-((2-carboxyethyl)thio)-2-(8-phenyloctyl)-, (betaS)-
CID 9868007
(R)-2-Acetylsulfanyl-3-biphenyl-4-yl-propionic acid
CID 9948275
7-[2-(3-Phenyl-propyl)-thiophen-3-yl]-heptanoic acid
CID 15666577

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylphenyl)sulfanylhexanoic acid?
The IUPAC name of 6-(4-benzylphenyl)sulfanylhexanoic acid (CID 15667433) is 6-(4-benzylphenyl)sulfanylhexanoic acid.
What is the SMILES notation for 6-(4-benzylphenyl)sulfanylhexanoic acid?
The canonical SMILES for 6-(4-benzylphenyl)sulfanylhexanoic acid is O=C(O)CCCCCSc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 6-(4-benzylphenyl)sulfanylhexanoic acid?
The InChIKey is NDMYDBUOEKGGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c20-19(21)9-5-2-6-14-22-18-12-10-17(11-13-18)15-16-7-3-1-4-8-16/h1,3-4,7-8,10-13H,2,5-6,9,14-15H2,(H,20,21).
What are the key properties of 6-(4-benzylphenyl)sulfanylhexanoic acid?
6-(4-benzylphenyl)sulfanylhexanoic acid has a molecular weight of 314.45 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylphenyl)sulfanylhexanoic acid is sourced from PubChem (CID 15667433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).