(Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine

C9H17NO2S — CID 117267300

IUPAC(Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine
SMILESCNCC/C=C\C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c1-10-6-3-2-4-9-5-7-13(11,12)8-9/h2,4,9-10H,3,5-8H2,1H3/b4-2-
InChIKeyCXNMPPQYDULWMN-RQOWECAXSA-N
MW203.31 g/mol
LogP0.59
Rot. Bonds4

About (Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine

(Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine (PubChem CID 117267300) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine
PubChem CID117267300
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine
SMILESCNCC/C=C\C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c1-10-6-3-2-4-9-5-7-13(11,12)8-9/h2,4,9-10H,3,5-8H2,1H3/b4-2-
InChIKeyCXNMPPQYDULWMN-RQOWECAXSA-N
XLogP0.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460979
2-[(3S)-1,1-dioxothiolan-3-yl]-N-methylethanamine
CID 94460980
(Z)-4-(1,1-dioxothian-3-yl)but-3-enal
CID 117267526
N-[2-(methylamino)ethyl]-1,1-dioxothiolane-3-sulfonamide
CID 62659118
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)ethanesulfonamide
CID 62131099
1-(1,1-dioxothiolan-3-yl)-2-(methylamino)ethanol
CID 82279875
1-(1,1-dioxothiolan-3-yl)-N-methylhexan-2-amine
CID 105125639
5-(2-bicyclo[2.2.1]heptanyl)-N-methylpent-3-en-1-amine
CID 79590034
2-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutan-1-amine
CID 83139103
1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine
CID 105177004
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
N-methyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 115463785

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine?
The IUPAC name of (Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine (CID 117267300) is (Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for (Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine?
The canonical SMILES for (Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine is CNCC/C=C\C1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine?
The InChIKey is CXNMPPQYDULWMN-RQOWECAXSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-10-6-3-2-4-9-5-7-13(11,12)8-9/h2,4,9-10H,3,5-8H2,1H3/b4-2-.
What are the key properties of (Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine?
(Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine has a molecular weight of 203.31 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 117267300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).