2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide

C13H18ClNOS — CID 2273607

IUPAC2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C13H18ClNOS/c1-10(2)7-15-13(16)9-17-8-11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyXSQDSTDISBAPKY-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.35
Rot. Bonds6

About 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide

2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 2273607) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID2273607
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C13H18ClNOS/c1-10(2)7-15-13(16)9-17-8-11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyXSQDSTDISBAPKY-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide (CID 2273607) is 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CSCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is XSQDSTDISBAPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-10(2)7-15-13(16)9-17-8-11-5-3-4-6-12(11)14/h3-6,10H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide?
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 271.81 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 2273607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).