3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide

C12H16ClNOS — CID 115162345

IUPAC3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide
SMILESCC(C)Sc1ccc(NC(=O)CCCl)cc1
InChIInChI=1S/C12H16ClNOS/c1-9(2)16-11-5-3-10(4-6-11)14-12(15)7-8-13/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeySFDXZJLJIPZGSL-UHFFFAOYSA-N
MW257.79 g/mol
LogP3.75
Rot. Bonds5

About 3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide

3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide (PubChem CID 115162345) has the molecular formula C12H16ClNOS and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide
PubChem CID115162345
Molecular FormulaC12H16ClNOS
Molecular Weight257.79 g/mol
Exact Mass257.06
IUPAC Name3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide
SMILESCC(C)Sc1ccc(NC(=O)CCCl)cc1
InChIInChI=1S/C12H16ClNOS/c1-9(2)16-11-5-3-10(4-6-11)14-12(15)7-8-13/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeySFDXZJLJIPZGSL-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4-propan-2-ylsulfanylphenyl)carbamic acid
CID 115170656
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CID 43440240
3-amino-2,2-dimethyl-N-(4-propan-2-ylsulfanylphenyl)propanamide
CID 115154519
1-propan-2-yl-3-(4-propan-2-ylsulfanylphenyl)urea
CID 110774685
4-[2-[4-(butanoylamino)phenyl]sulfanylpropanoylamino]benzamide
CID 19629813
N-[4-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]sulfanylphenyl]butanamide
CID 19629770
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 22775784
(2-chlorophenyl)methyl-[2-oxo-2-(4-propan-2-ylsulfanylanilino)ethyl]azanium
CID 2378391
N-(4-propan-2-ylsulfanylphenyl)cyclopropanecarboxamide
CID 110778678
4-acetamido-N-(4-propan-2-ylsulfanylphenyl)benzamide
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N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 78773616

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide?
The IUPAC name of 3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide (CID 115162345) is 3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide?
The canonical SMILES for 3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide is CC(C)Sc1ccc(NC(=O)CCCl)cc1.
What is the InChIKey of 3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide?
The InChIKey is SFDXZJLJIPZGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNOS/c1-9(2)16-11-5-3-10(4-6-11)14-12(15)7-8-13/h3-6,9H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide?
3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide has a molecular weight of 257.79 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide is sourced from PubChem (CID 115162345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).