2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid

C15H13ClO2S — CID 3607383

IUPAC2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid
SMILESO=C(O)CSC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO2S/c16-13-8-6-12(7-9-13)15(19-10-14(17)18)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,17,18)
InChIKeyCXVSAFMADFFFAM-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.25
Rot. Bonds5

About 2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid

2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid (PubChem CID 3607383) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid
PubChem CID3607383
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC Name2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid
SMILESO=C(O)CSC(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO2S/c16-13-8-6-12(7-9-13)15(19-10-14(17)18)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,17,18)
InChIKeyCXVSAFMADFFFAM-UHFFFAOYSA-N
XLogP4.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(4-Chlorobenzyl)thio]acetic acid
CID 248360
2-Benzhydrylsulfanylacetic acid
CID 2077886
2-{[(3-Chlorophenyl)methyl]sulfanyl}acetic acid
CID 2115231
Acetic acid, 2-[[3-(4-chlorophenyl)-3-oxo-1-phenylpropyl]thio]-
CID 2728593
S-benzyl 2-(4-chlorophenyl)ethanethioate
CID 42601250
2-{[(2,4-Dichlorophenyl)methyl]sulfanyl}acetic acid
CID 302763
Methyl 2-(4-chlorobenzylthio)acetate
CID 3311340
Methyl 3-(4-chlorobenzylthio)propionate
CID 4638396
[(2-Chloro-6-fluorobenzyl)sulfanyl]acetic acid
CID 2219537
(E)-4-(4-chlorophenyl)sulfanyl-3-phenylbut-2-enoic acid
CID 44222631
[(4-Chlorobenzyl)sulfonyl]acetic acid
CID 302767
4-[6-(2,4-Dichloro-phenyl)-hexylsulfanyl]-butyric acid
CID 10689120

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid?
The IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid (CID 3607383) is 2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid is O=C(O)CSC(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid?
The InChIKey is CXVSAFMADFFFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2S/c16-13-8-6-12(7-9-13)15(19-10-14(17)18)11-4-2-1-3-5-11/h1-9,15H,10H2,(H,17,18).
What are the key properties of 2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid?
2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid has a molecular weight of 292.79 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-phenylmethyl]sulfanylacetic acid is sourced from PubChem (CID 3607383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).