(3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine

C8H15NO2S — CID 7058951

IUPAC(3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO2S/c1-3-5-9-8(2)4-6-12(10,11)7-8/h3,9H,1,4-7H2,2H3/t8-/m0/s1
InChIKeyORJPJRJOQNUOPX-QMMMGPOBSA-N
MW189.28 g/mol
LogP0.34
Rot. Bonds3

About (3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine

(3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine (PubChem CID 7058951) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is (3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine.

Molecular Properties

Compound Name(3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
PubChem CID7058951
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name(3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
SMILESC=CCN[C@@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H15NO2S/c1-3-5-9-8(2)4-6-12(10,11)7-8/h3,9H,1,4-7H2,2H3/t8-/m0/s1
InChIKeyORJPJRJOQNUOPX-QMMMGPOBSA-N
XLogP0.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.34
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

3-(Allylamino)tetrahydrothiophene 1,1-dioxide
CID 315892
3-((Prop-2-en-1-yl)amino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 45074742
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
(1,1-Dioxothiolan-3-yl)-prop-2-enylazanium;chloride
CID 21206242
N-tert-butyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 57957330
[(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
N-(prop-2-en-1-yl)tetrahydrothiophen-3-aminium 1,1-dioxide
CID 3834709
3-methyl-N-(prop-2-en-1-yl)tetrahydrothiophen-3-aminium 1,1-dioxide
CID 3864063
1,1-Dioxo-N-(prop-2-en-1-yl)-1lambda~6~-thiolan-3-aminium
CID 7032717
(3R)-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 7032718

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The IUPAC name of (3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine (CID 7058951) is (3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine.
What is the SMILES notation for (3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The canonical SMILES for (3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine is C=CCN[C@@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of (3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
The InChIKey is ORJPJRJOQNUOPX-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-3-5-9-8(2)4-6-12(10,11)7-8/h3,9H,1,4-7H2,2H3/t8-/m0/s1.
What are the key properties of (3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine?
(3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine has a molecular weight of 189.28 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine is sourced from PubChem (CID 7058951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).