N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine

C8H14ClNO2S — CID 106437279

IUPACN-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
SMILESCC(=CCl)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14ClNO2S/c1-7(4-9)5-10-8-2-3-13(11,12)6-8/h4,8,10H,2-3,5-6H2,1H3
InChIKeyKLDGBCFESRZHEM-UHFFFAOYSA-N
MW223.72 g/mol
LogP0.91
Rot. Bonds3

About N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine

N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine (PubChem CID 106437279) has the molecular formula C8H14ClNO2S and a molecular weight of 223.72 g/mol. Its IUPAC name is N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
PubChem CID106437279
Molecular FormulaC8H14ClNO2S
Molecular Weight223.72 g/mol
Exact Mass223.04
IUPAC NameN-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
SMILESCC(=CCl)CNC1CCS(=O)(=O)C1
InChIInChI=1S/C8H14ClNO2S/c1-7(4-9)5-10-8-2-3-13(11,12)6-8/h4,8,10H,2-3,5-6H2,1H3
InChIKeyKLDGBCFESRZHEM-UHFFFAOYSA-N
XLogP0.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.72
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloroprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 60683242
N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 60683409
N-(2-chloroprop-2-enyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 61854779
N-(2-methylidenebutyl)-1,1-dioxothiolan-3-amine
CID 66047100
2,3-dichloro-N-[(1,1-dioxothiolan-3-yl)methyl]prop-2-en-1-amine
CID 79167351
N-(2,3-dichloroprop-2-enyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 79168317
N-(2,3-dichloroprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 79168391
N-[(E)-4-chlorobut-2-enyl]-1,1-dioxothiolan-3-amine
CID 81430968
N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 81430992
N-[2-(chloromethyl)prop-2-enyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 103067668
N-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine
CID 103069492
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine
CID 103069494

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine (CID 106437279) is N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine is CC(=CCl)CNC1CCS(=O)(=O)C1.
What is the InChIKey of N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine?
The InChIKey is KLDGBCFESRZHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2S/c1-7(4-9)5-10-8-2-3-13(11,12)6-8/h4,8,10H,2-3,5-6H2,1H3.
What are the key properties of N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine?
N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine has a molecular weight of 223.72 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 106437279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).