2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid

C16H16O2S — CID 64926976

IUPAC2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCCc2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c17-16(18)12-14-6-8-15(9-7-14)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,17,18)
InChIKeyRHSRXNHVYPOPTB-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.65
Rot. Bonds6

About 2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid

2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid (PubChem CID 64926976) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
PubChem CID64926976
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(SCCc2ccccc2)cc1
InChIInChI=1S/C16H16O2S/c17-16(18)12-14-6-8-15(9-7-14)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,17,18)
InChIKeyRHSRXNHVYPOPTB-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-phenylsulfanylethyl)benzoic acid
CID 22986814
2-[4-(3-amino-3-oxopropyl)sulfanylphenyl]acetic acid
CID 64927564
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
copper 2-phenylacetic acid
CID 54609410
tris(2-phenylacetic acid);rhodium
CID 11168112
2-[4-[2-(2-hydroxyethoxy)ethylsulfanyl]phenyl]acetic acid
CID 64926986
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603
2-[4-(3-methoxypropylsulfanyl)phenyl]acetic acid
CID 64928366
formaldehyde;2-phenylacetic acid
CID 70638018
calcium;hydride;2-phenylacetic acid
CID 173132712
3-[4-(3,3,3-triphenylpropylsulfanyl)phenyl]propanoic acid
CID 15389773

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid (CID 64926976) is 2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid is O=C(O)Cc1ccc(SCCc2ccccc2)cc1.
What is the InChIKey of 2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid?
The InChIKey is RHSRXNHVYPOPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c17-16(18)12-14-6-8-15(9-7-14)19-11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,17,18).
What are the key properties of 2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid?
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid has a molecular weight of 272.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 64926976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).