N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide

C13H18ClNOS — CID 94336047

IUPACN-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
SMILESCC[C@H](C)NC(=O)CCSc1ccccc1Cl
InChIInChI=1S/C13H18ClNOS/c1-3-10(2)15-13(16)8-9-17-12-7-5-4-6-11(12)14/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyDEQKSCHSDVYSCO-JTQLQIEISA-N
MW271.81 g/mol
LogP3.74
Rot. Bonds6

About N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide

N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide (PubChem CID 94336047) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
PubChem CID94336047
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC NameN-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
SMILESCC[C@H](C)NC(=O)CCSc1ccccc1Cl
InChIInChI=1S/C13H18ClNOS/c1-3-10(2)15-13(16)8-9-17-12-7-5-4-6-11(12)14/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)/t10-/m0/s1
InChIKeyDEQKSCHSDVYSCO-JTQLQIEISA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 120505086
N-butan-2-yl-2-(2-chlorophenyl)sulfanylacetamide
CID 60624641
3-(2-chlorophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)propanamide
CID 43390274
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 61137724
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 43238727
(2S,3R)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-3-hydroxybutanoic acid
CID 104964640
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535
N'-[3-(2-chlorophenyl)sulfanylpropanoyl]-2-methylpropanehydrazide
CID 78786049
3-(2-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60700895
(2S)-2-[3-(2-chlorophenyl)sulfanylpropanoylamino]butanedioic acid
CID 112733017
3-(2-chlorophenyl)sulfanyl-N-[3-(hydroxymethyl)pentan-3-yl]propanamide
CID 62520657
N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide
CID 33026059

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide?
The IUPAC name of N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide (CID 94336047) is N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide is CC[C@H](C)NC(=O)CCSc1ccccc1Cl.
What is the InChIKey of N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide?
The InChIKey is DEQKSCHSDVYSCO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-3-10(2)15-13(16)8-9-17-12-7-5-4-6-11(12)14/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)/t10-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide?
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide has a molecular weight of 271.81 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 94336047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).