2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid

C12H13ClO4S — CID 10684813

IUPAC2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)SCC(=O)O
InChIInChI=1S/C12H13ClO4S/c1-17-12(16)10(18-7-11(14)15)6-8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyRFZYLJURCGFATE-UHFFFAOYSA-N
MW288.75 g/mol
LogP2.24
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid

2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid (PubChem CID 10684813) has the molecular formula C12H13ClO4S and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid
PubChem CID10684813
Molecular FormulaC12H13ClO4S
Molecular Weight288.75 g/mol
Exact Mass288.02
IUPAC Name2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid
SMILESCOC(=O)C(Cc1ccc(Cl)cc1)SCC(=O)O
InChIInChI=1S/C12H13ClO4S/c1-17-12(16)10(18-7-11(14)15)6-8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,14,15)
InChIKeyRFZYLJURCGFATE-UHFFFAOYSA-N
XLogP2.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl (2R)-3-(4-chlorophenyl)-2-isocyanopropanoate
CID 97291393
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
methyl 3-(4-chlorophenyl)-2-cyclopropylpropanoate
CID 170904406
methyl 2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-4-hydroxybutanoate
CID 66825270
3-(4-chlorophenyl)-N-methoxy-2-methylpropanamide
CID 110618089
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate
CID 102381122
3-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245393

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid (CID 10684813) is 2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid is COC(=O)C(Cc1ccc(Cl)cc1)SCC(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid?
The InChIKey is RFZYLJURCGFATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4S/c1-17-12(16)10(18-7-11(14)15)6-8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid?
2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid has a molecular weight of 288.75 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1-methoxy-1-oxopropan-2-yl]sulfanylacetic acid is sourced from PubChem (CID 10684813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).