3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid

C15H13ClO2S — CID 63098049

IUPAC3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid
SMILESO=C(O)CC(Sc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C15H13ClO2S/c16-12-8-4-5-9-13(12)19-14(10-15(17)18)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,18)
InChIKeyNHCYSFWCBHWVKE-UHFFFAOYSA-N
MW292.79 g/mol
LogP4.65
Rot. Bonds5

About 3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid

3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid (PubChem CID 63098049) has the molecular formula C15H13ClO2S and a molecular weight of 292.79 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid
PubChem CID63098049
Molecular FormulaC15H13ClO2S
Molecular Weight292.79 g/mol
Exact Mass292.03
IUPAC Name3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid
SMILESO=C(O)CC(Sc1ccccc1Cl)c1ccccc1
InChIInChI=1S/C15H13ClO2S/c16-12-8-4-5-9-13(12)19-14(10-15(17)18)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,18)
InChIKeyNHCYSFWCBHWVKE-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-phenyl-3-phenylsulfanylpropanoic acid
CID 3246038
3-(2-chlorophenyl)sulfanyl-3-phenylpropan-1-ol
CID 142895184
2-(2-chlorophenyl)sulfanyl-2-phenylethanamine
CID 55017174
3-(2-chlorophenyl)sulfanyl-N-methyl-3-phenylpropan-1-amine;hydrochloride
CID 159931174
3-methanethioylsulfanyl-3-phenylpropanoic acid
CID 88758933
(3S)-3-(2,4-dichlorophenyl)sulfanyl-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 7022554
3-chloro-3-phenylpropanoic acid
CID 22742526
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
CID 112733017
N-[2-(2-chlorophenyl)sulfanyl-1-phenylethyl]acetamide
CID 141414605
(3S)-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 11975499
3-(4-chlorophenyl)-3-phenylsulfanylpropanoyl chloride
CID 10064016
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid?
The IUPAC name of 3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid (CID 63098049) is 3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid is O=C(O)CC(Sc1ccccc1Cl)c1ccccc1.
What is the InChIKey of 3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid?
The InChIKey is NHCYSFWCBHWVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO2S/c16-12-8-4-5-9-13(12)19-14(10-15(17)18)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,18).
What are the key properties of 3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid?
3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid has a molecular weight of 292.79 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanyl-3-phenylpropanoic acid is sourced from PubChem (CID 63098049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).