3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide

C12H16ClNOS — CID 846653

IUPAC3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNOS/c1-9(2)14-12(15)7-8-16-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeyZZKPUMKIOHYKIN-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.35
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide

3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide (PubChem CID 846653) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide
PubChem CID846653
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCSc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNOS/c1-9(2)14-12(15)7-8-16-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeyZZKPUMKIOHYKIN-UHFFFAOYSA-N
XLogP3.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide (CID 846653) is 3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide is CC(C)NC(=O)CCSc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide?
The InChIKey is ZZKPUMKIOHYKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-9(2)14-12(15)7-8-16-11-5-3-10(13)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide?
3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide has a molecular weight of 257.79 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 846653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).