N-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide

C13H18ClNOS — CID 18349624

IUPACN-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide
SMILESCCC(=O)NC(C)(C)CSc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNOS/c1-4-12(16)15-13(2,3)9-17-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16)
InChIKeyXKDJOPCSLQGDAT-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.74
Rot. Bonds5

About N-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide

N-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide (PubChem CID 18349624) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide
PubChem CID18349624
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC NameN-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide
SMILESCCC(=O)NC(C)(C)CSc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNOS/c1-4-12(16)15-13(2,3)9-17-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16)
InChIKeyXKDJOPCSLQGDAT-UHFFFAOYSA-N
XLogP3.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide?
The IUPAC name of N-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide (CID 18349624) is N-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide is CCC(=O)NC(C)(C)CSc1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide?
The InChIKey is XKDJOPCSLQGDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-4-12(16)15-13(2,3)9-17-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16).
What are the key properties of N-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide?
N-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide has a molecular weight of 271.81 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)sulfanyl-2-methylpropan-2-yl]propanamide is sourced from PubChem (CID 18349624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).