2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide

C13H18ClNOS — CID 112781367

IUPAC2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNOS/c1-10(2)7-8-15-13(16)9-17-12-5-3-11(14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyPWCAFHDBPWNUGF-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.59
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide

2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide (PubChem CID 112781367) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide
PubChem CID112781367
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNOS/c1-10(2)7-8-15-13(16)9-17-12-5-3-11(14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,15,16)
InChIKeyPWCAFHDBPWNUGF-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 875637
2-(4-chlorophenyl)sulfanyl-N-(2-hydroxypropyl)acetamide
CID 43391209
2-(4-chlorophenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 2273690
N-[3-(4-chlorophenyl)propyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 99999193
2-(4-chlorophenyl)sulfanyl-N-(2-cyanoethyl)acetamide
CID 7816400
2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]acetic acid
CID 676713
2-(4-chlorophenyl)sulfanyl-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120653854
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7841095
N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 80538437

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide (CID 112781367) is 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide?
The InChIKey is PWCAFHDBPWNUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-10(2)7-8-15-13(16)9-17-12-5-3-11(14)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide?
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide has a molecular weight of 271.81 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 112781367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).