1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine

C9H17NO2S — CID 105161291

IUPAC1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine
SMILESC=CC(CC1CCS(=O)(=O)C1)NC
InChIInChI=1S/C9H17NO2S/c1-3-9(10-2)6-8-4-5-13(11,12)7-8/h3,8-10H,1,4-7H2,2H3
InChIKeyPSNHMIVBDBVBQH-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.59
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine

1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine (PubChem CID 105161291) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine
PubChem CID105161291
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine
SMILESC=CC(CC1CCS(=O)(=O)C1)NC
InChIInChI=1S/C9H17NO2S/c1-3-9(10-2)6-8-4-5-13(11,12)7-8/h3,8-10H,1,4-7H2,2H3
InChIKeyPSNHMIVBDBVBQH-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-5-methylsulfonyl-3-prop-2-enylpiperidine
CID 123213929
N-[(2R)-but-3-en-2-yl]-1-(tert-butylsulfonylmethyl)cyclohexan-1-amine
CID 163871506
5-ethyl-4-[(Z)-2-methylsulfanylethenyl]-1-oxothiolan-3-amine
CID 163874396
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43181943
N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
CID 43679687
N-(cyclohexylmethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60694359
N-hexyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60694939
N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60694979
1-cyclohex-3-en-1-yl-N-[(1,1-dioxothiolan-3-yl)methyl]methanamine
CID 60732597
N-(cyclohex-3-en-1-ylmethyl)-1-methylsulfonylpropan-2-amine
CID 64629354
1-(cyclohexen-1-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64903912
N-[cyclohexen-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 64903913

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine (CID 105161291) is 1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine is C=CC(CC1CCS(=O)(=O)C1)NC.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine?
The InChIKey is PSNHMIVBDBVBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-3-9(10-2)6-8-4-5-13(11,12)7-8/h3,8-10H,1,4-7H2,2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine?
1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-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 1-(1,1-dioxothiolan-3-yl)-N-methylbut-3-en-2-amine is sourced from PubChem (CID 105161291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).