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

C9H17NO2S — CID 62331518

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c1-8(2)5-10-6-9-3-4-13(11,12)7-9/h9-10H,1,3-7H2,2H3
InChIKeyAYBYQQCBXXSPHE-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.59
Rot. Bonds4

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

N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine (PubChem CID 62331518) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine
PubChem CID62331518
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCC1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c1-8(2)5-10-6-9-3-4-13(11,12)7-9/h9-10H,1,3-7H2,2H3
InChIKeyAYBYQQCBXXSPHE-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

N-allyl-3-methyltetrahydro-3-thiophenamine 1,1-dioxide hydrochloride
CID 2830166
3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 2830167
N-(3-methylbutyl)-1,1-dioxothiolan-3-amine
CID 18070314
N-[(1,1-dioxothiolan-3-yl)methyl]propan-2-amine
CID 61058506
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylpropan-2-amine
CID 62549519
3-(Ethylsulfonylmethyl)-4-methylpyrrolidine
CID 137387250
6-Propan-2-yl-2,3,4,5-tetrahydro-1,4-thiazepine 1,1-dioxide
CID 174320213
[(3R)-3-methyl-1,1-dioxothiolan-3-yl]-prop-2-enylazanium
CID 2306735
(3R)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 2306736
3-methyl-N-(prop-2-en-1-yl)tetrahydrothiophen-3-aminium 1,1-dioxide
CID 3864063
[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-prop-2-enylazanium
CID 7058950
(3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 7058951

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine (CID 62331518) is N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine is C=C(C)CNCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine?
The InChIKey is AYBYQQCBXXSPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(2)5-10-6-9-3-4-13(11,12)7-9/h9-10H,1,3-7H2,2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-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 N-[(1,1-dioxothiolan-3-yl)methyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 62331518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).