N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine

C9H16ClNO2S — CID 81430992

IUPACN-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NC/C=C/CCl)CCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO2S/c1-9(11-6-3-2-5-10)4-7-14(12,13)8-9/h2-3,11H,4-8H2,1H3/b3-2+
InChIKeyOXPFRHNNXSMHQB-NSCUHMNNSA-N
MW237.75 g/mol
LogP0.95
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 81430992) has the molecular formula C9H16ClNO2S and a molecular weight of 237.75 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID81430992
Molecular FormulaC9H16ClNO2S
Molecular Weight237.75 g/mol
Exact Mass237.06
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NC/C=C/CCl)CCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO2S/c1-9(11-6-3-2-5-10)4-7-14(12,13)8-9/h2-3,11H,4-8H2,1H3/b3-2+
InChIKeyOXPFRHNNXSMHQB-NSCUHMNNSA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 81430992) is N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine is CC1(NC/C=C/CCl)CCS(=O)(=O)C1.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is OXPFRHNNXSMHQB-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H16ClNO2S/c1-9(11-6-3-2-5-10)4-7-14(12,13)8-9/h2-3,11H,4-8H2,1H3/b3-2+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 237.75 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 81430992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).