(2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide

C10H12ClNOS — CID 94038320

IUPAC(2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide
SMILESC[C@H](SCc1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C10H12ClNOS/c1-7(10(12)13)14-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3,(H2,12,13)/t7-/m0/s1
InChIKeyJZBUBJUTXSFLDR-ZETCQYMHSA-N
MW229.73 g/mol
LogP2.45
Rot. Bonds4

About (2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide

(2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide (PubChem CID 94038320) has the molecular formula C10H12ClNOS and a molecular weight of 229.73 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide
PubChem CID94038320
Molecular FormulaC10H12ClNOS
Molecular Weight229.73 g/mol
Exact Mass229.03
IUPAC Name(2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide
SMILESC[C@H](SCc1cccc(Cl)c1)C(N)=O
InChIInChI=1S/C10H12ClNOS/c1-7(10(12)13)14-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3,(H2,12,13)/t7-/m0/s1
InChIKeyJZBUBJUTXSFLDR-ZETCQYMHSA-N
XLogP2.45
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide?
The IUPAC name of (2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide (CID 94038320) is (2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for (2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide is C[C@H](SCc1cccc(Cl)c1)C(N)=O.
What is the InChIKey of (2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide?
The InChIKey is JZBUBJUTXSFLDR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12ClNOS/c1-7(10(12)13)14-6-8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3,(H2,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide?
(2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide has a molecular weight of 229.73 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chlorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 94038320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).