3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine

C9H16ClNO2S — CID 106437541

IUPAC3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine
SMILESCC(=CCl)CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO2S/c1-8(4-10)5-11-6-9-2-3-14(12,13)7-9/h4,9,11H,2-3,5-7H2,1H3
InChIKeyNODBGASMSOIJLV-UHFFFAOYSA-N
MW237.75 g/mol
LogP1.15
Rot. Bonds4

About 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine

3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine (PubChem CID 106437541) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine
PubChem CID106437541
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC Name3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine
SMILESCC(=CCl)CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO2S/c1-8(4-10)5-11-6-9-2-3-14(12,13)7-9/h4,9,11H,2-3,5-7H2,1H3
InChIKeyNODBGASMSOIJLV-UHFFFAOYSA-N
XLogP1.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.75
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine?
The IUPAC name of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine (CID 106437541) is 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine is CC(=CCl)CNCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine?
The InChIKey is NODBGASMSOIJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c1-8(4-10)5-11-6-9-2-3-14(12,13)7-9/h4,9,11H,2-3,5-7H2,1H3.
What are the key properties of 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine?
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine has a molecular weight of 237.75 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 106437541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).