N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide

C13H18ClNOS — CID 79206105

IUPACN-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide
SMILESCSc1ccccc1C(=O)N(CCCl)C(C)C
InChIInChI=1S/C13H18ClNOS/c1-10(2)15(9-8-14)13(16)11-6-4-5-7-12(11)17-3/h4-7,10H,8-9H2,1-3H3
InChIKeyIXFVTHOEENKPJL-UHFFFAOYSA-N
MW271.81 g/mol
LogP3.50
Rot. Bonds5

About N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide

N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide (PubChem CID 79206105) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide
PubChem CID79206105
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC NameN-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide
SMILESCSc1ccccc1C(=O)N(CCCl)C(C)C
InChIInChI=1S/C13H18ClNOS/c1-10(2)15(9-8-14)13(16)11-6-4-5-7-12(11)17-3/h4-7,10H,8-9H2,1-3H3
InChIKeyIXFVTHOEENKPJL-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-(2,2-difluoroethyl)-2-methylsulfanylbenzamide
CID 107490901
N-(3-chloropropyl)-2-fluoro-N-propan-2-ylbenzamide
CID 63390556
N-(2-chloroethyl)-2,5-dihydroxy-N-propan-2-ylbenzamide
CID 107725804
N-(3-chloropropyl)-2-methoxy-N-propan-2-ylbenzamide
CID 63391141
N-(2-chloroethyl)-2-fluoro-N-pentan-3-ylbenzamide
CID 55185541
N-(2-chloroethyl)-2-hydroxy-4-methyl-N-propan-2-ylbenzamide
CID 63393752
N-(3-chloropropyl)-2-ethoxy-N-propan-2-ylbenzamide
CID 63391137
2-chloro-N-(3-chloropropyl)-3-fluoro-N-propan-2-ylbenzamide
CID 81461932
N-(2-chloroethyl)-3-ethyl-6-methyl-N-propan-2-ylpyridazine-4-carboxamide
CID 104672454
N-(3-amino-4-methylpentyl)-N-methyl-2-methylsulfanylbenzamide;hydrochloride
CID 119658400
N-(2-chloroethyl)-2-(2-fluorophenyl)-N-propan-2-ylacetamide
CID 55185523
N-(2-chloroethyl)-2,6-difluoro-3-methyl-N-propan-2-ylbenzamide
CID 82816222

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide?
The IUPAC name of N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide (CID 79206105) is N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide is CSc1ccccc1C(=O)N(CCCl)C(C)C.
What is the InChIKey of N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide?
The InChIKey is IXFVTHOEENKPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c1-10(2)15(9-8-14)13(16)11-6-4-5-7-12(11)17-3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide?
N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide has a molecular weight of 271.81 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-methylsulfanyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 79206105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).