N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide

C13H18ClNOS — CID 60629254

IUPACN-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide
SMILESCCC(C)NC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNOS/c1-3-10(2)15-13(16)9-17-8-11-5-4-6-12(14)7-11/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyRAQNEFZFZDAWME-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.49
Rot. Bonds6

About N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide

N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide (PubChem CID 60629254) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide
PubChem CID60629254
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC NameN-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide
SMILESCCC(C)NC(=O)CSCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNOS/c1-3-10(2)15-13(16)9-17-8-11-5-4-6-12(14)7-11/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyRAQNEFZFZDAWME-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]hexanoic acid
CID 82846214
2-[(3-chlorophenyl)methylsulfanyl]-N-(1-hydroxypentan-3-yl)acetamide
CID 109478805
2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458
N-[(2R)-butan-2-yl]-2-[(3-cyanophenyl)methylsulfanyl]acetamide
CID 8964705
2-[(3-chlorophenyl)methylsulfanyl]-N-[2-(methylamino)propyl]acetamide
CID 120831411
N-[(2S)-butan-2-yl]-2-[(4-chloro-2-fluorophenyl)methylsulfanyl]acetamide
CID 99824619
2-[(3-chlorophenyl)methylsulfanyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]acetamide
CID 92675751
2-[(3-chlorophenyl)methylsulfanyl]-N-[1-(3,4-dimethoxyphenyl)propyl]acetamide
CID 132659871
2-benzylsulfanyl-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 7377224
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822996
N-[(2R)-butan-2-yl]-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 9258777
2-[(3-chlorophenyl)methylsulfanyl]-N-(3-hydroxy-2-methylpropyl)acetamide
CID 65031428

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide (CID 60629254) is N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide is CCC(C)NC(=O)CSCc1cccc(Cl)c1.
What is the InChIKey of N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide?
The InChIKey is RAQNEFZFZDAWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-3-10(2)15-13(16)9-17-8-11-5-4-6-12(14)7-11/h4-7,10H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide?
N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide has a molecular weight of 271.81 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[(3-chlorophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 60629254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).