N-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide

C12H22BrNOS — CID 81451305

IUPACN-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide
SMILESCCCCN(CCBr)C(=O)C1(C)CCCS1
InChIInChI=1S/C12H22BrNOS/c1-3-4-8-14(9-7-13)11(15)12(2)6-5-10-16-12/h3-10H2,1-2H3
InChIKeyCOEQLZSDTIWLIQ-UHFFFAOYSA-N
MW308.29 g/mol
LogP3.30
Rot. Bonds6

About N-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide

N-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide (PubChem CID 81451305) has the molecular formula C12H22BrNOS and a molecular weight of 308.29 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide
PubChem CID81451305
Molecular FormulaC12H22BrNOS
Molecular Weight308.29 g/mol
Exact Mass307.06
IUPAC NameN-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide
SMILESCCCCN(CCBr)C(=O)C1(C)CCCS1
InChIInChI=1S/C12H22BrNOS/c1-3-4-8-14(9-7-13)11(15)12(2)6-5-10-16-12/h3-10H2,1-2H3
InChIKeyCOEQLZSDTIWLIQ-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide (CID 81451305) is N-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide is CCCCN(CCBr)C(=O)C1(C)CCCS1.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide?
The InChIKey is COEQLZSDTIWLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNOS/c1-3-4-8-14(9-7-13)11(15)12(2)6-5-10-16-12/h3-10H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide?
N-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide has a molecular weight of 308.29 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81451305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).