N-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide

C12H16ClNOS — CID 56793862

IUPACN-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNOS/c1-12(2,14-11(15)8-16-3)9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyCJNYRTDVQNWXLN-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.05
Rot. Bonds4

About N-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide

N-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide (PubChem CID 56793862) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide
PubChem CID56793862
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC NameN-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC(C)(C)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClNOS/c1-12(2,14-11(15)8-16-3)9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyCJNYRTDVQNWXLN-UHFFFAOYSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide (CID 56793862) is N-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide is CSCC(=O)NC(C)(C)c1cccc(Cl)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide?
The InChIKey is CJNYRTDVQNWXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-12(2,14-11(15)8-16-3)9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of N-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide?
N-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide has a molecular weight of 257.79 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)propan-2-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 56793862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).