N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine

C12H15BrClNO2S — CID 103952668

IUPACN-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2cc(Br)ccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrClNO2S/c1-12(4-5-18(16,17)8-12)15-7-9-6-10(13)2-3-11(9)14/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyHFWKXCUNPDBBAL-UHFFFAOYSA-N
MW352.68 g/mol
LogP2.77
Rot. Bonds3

About N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 103952668) has the molecular formula C12H15BrClNO2S and a molecular weight of 352.68 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID103952668
Molecular FormulaC12H15BrClNO2S
Molecular Weight352.68 g/mol
Exact Mass350.97
IUPAC NameN-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCc2cc(Br)ccc2Cl)CCS(=O)(=O)C1
InChIInChI=1S/C12H15BrClNO2S/c1-12(4-5-18(16,17)8-12)15-7-9-6-10(13)2-3-11(9)14/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyHFWKXCUNPDBBAL-UHFFFAOYSA-N
XLogP2.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.68
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-2-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424919
N-[(2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43424910
2-chloro-6-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 112606448
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43780109
2-(2,5-dichlorophenyl)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 95284133
N-[(2-chloro-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 112651979
N-[(3-chloro-4-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81145602
3-chloro-2-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 78994337
N-[(4-bromo-3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81436602
2-(3,4-dichlorophenyl)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 2555248
N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 60720146
N-(4-bromophenyl)-2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]acetamide
CID 60655415

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 103952668) is N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is CC1(NCc2cc(Br)ccc2Cl)CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is HFWKXCUNPDBBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2S/c1-12(4-5-18(16,17)8-12)15-7-9-6-10(13)2-3-11(9)14/h2-3,6,15H,4-5,7-8H2,1H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 352.68 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 103952668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).