N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide

C10H11BrClNOS — CID 114307468

IUPACN-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCCBr)c1
InChIInChI=1S/C10H11BrClNOS/c1-15-7-2-3-9(12)8(6-7)10(14)13-5-4-11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyPXCISKCWQIPXPR-UHFFFAOYSA-N
MW308.63 g/mol
LogP3.19
Rot. Bonds4

About N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide

N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide (PubChem CID 114307468) has the molecular formula C10H11BrClNOS and a molecular weight of 308.63 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
PubChem CID114307468
Molecular FormulaC10H11BrClNOS
Molecular Weight308.63 g/mol
Exact Mass306.94
IUPAC NameN-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide
SMILESCSc1ccc(Cl)c(C(=O)NCCBr)c1
InChIInChI=1S/C10H11BrClNOS/c1-15-7-2-3-9(12)8(6-7)10(14)13-5-4-11/h2-3,6H,4-5H2,1H3,(H,13,14)
InChIKeyPXCISKCWQIPXPR-UHFFFAOYSA-N
XLogP3.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.63
LogP ≤ 53.19
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

N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide
CID 114171426
N-(5-bromo-4-methylpentyl)-2-chloro-5-methylsulfanylbenzamide
CID 106157274
2-chloro-N-(5-hydroxypentyl)-5-methylsulfanylbenzamide
CID 107319089
2-chloro-5-methylsulfanyl-N-[(E)-pent-3-enyl]benzamide
CID 113236475
2-chloro-5-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78780256
2-chloro-5-methylsulfanyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46598347
2-chloro-N-(2-ethylbutyl)-5-methylsulfanylbenzamide
CID 115612538
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfanylbenzamide
CID 26692390
(2S)-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-2-hydroxypropanoic acid
CID 114006398
2-chloro-N-[2-(cycloheptylamino)ethyl]-5-methylsulfanylbenzamide;hydrochloride
CID 119620649
2-chloro-5-methylsulfanyl-N-(2-pyridin-2-ylethyl)benzamide
CID 4783071

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide?
The IUPAC name of N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide (CID 114307468) is N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide is CSc1ccc(Cl)c(C(=O)NCCBr)c1.
What is the InChIKey of N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide?
The InChIKey is PXCISKCWQIPXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNOS/c1-15-7-2-3-9(12)8(6-7)10(14)13-5-4-11/h2-3,6H,4-5H2,1H3,(H,13,14).
What are the key properties of N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide?
N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide has a molecular weight of 308.63 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-chloro-5-methylsulfanylbenzamide is sourced from PubChem (CID 114307468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).