4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid

C18H17ClO3S — CID 70687822

IUPAC4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid
SMILESC[C@H](SC(CC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H17ClO3S/c1-12(13-5-3-2-4-6-13)23-17(18(21)22)11-16(20)14-7-9-15(19)10-8-14/h2-10,12,17H,11H2,1H3,(H,21,22)/t12-,17?/m0/s1
InChIKeyKEEAMHVLMJSODO-WHUIICBVSA-N
MW348.85 g/mol
LogP4.86
Rot. Bonds7

About 4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid

4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid (PubChem CID 70687822) has the molecular formula C18H17ClO3S and a molecular weight of 348.85 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid
PubChem CID70687822
Molecular FormulaC18H17ClO3S
Molecular Weight348.85 g/mol
Exact Mass348.06
IUPAC Name4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid
SMILESC[C@H](SC(CC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H17ClO3S/c1-12(13-5-3-2-4-6-13)23-17(18(21)22)11-16(20)14-7-9-15(19)10-8-14/h2-10,12,17H,11H2,1H3,(H,21,22)/t12-,17?/m0/s1
InChIKeyKEEAMHVLMJSODO-WHUIICBVSA-N
XLogP4.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid (CID 70687822) is 4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid is C[C@H](SC(CC(=O)c1ccc(Cl)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid?
The InChIKey is KEEAMHVLMJSODO-WHUIICBVSA-N. The full InChI is InChI=1S/C18H17ClO3S/c1-12(13-5-3-2-4-6-13)23-17(18(21)22)11-16(20)14-7-9-15(19)10-8-14/h2-10,12,17H,11H2,1H3,(H,21,22)/t12-,17?/m0/s1.
What are the key properties of 4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid?
4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid has a molecular weight of 348.85 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-oxo-2-[(1S)-1-phenylethyl]sulfanylbutanoic acid is sourced from PubChem (CID 70687822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).