2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol

C9H17NO2S2 — CID 103073308

IUPAC2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S2/c1-8(6-13)5-10(2)9-3-4-14(11,12)7-9/h9,13H,1,3-7H2,2H3
InChIKeyWKEJSFFWPULWMD-UHFFFAOYSA-N
MW235.37 g/mol
LogP0.59
Rot. Bonds4

About 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol

2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol (PubChem CID 103073308) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol
PubChem CID103073308
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Name2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S2/c1-8(6-13)5-10(2)9-3-4-14(11,12)7-9/h9,13H,1,3-7H2,2H3
InChIKeyWKEJSFFWPULWMD-UHFFFAOYSA-N
XLogP0.59
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 52146666
(3S)-1,1-dioxo-N-propan-2-yl-N-prop-2-enylthiolan-3-amine
CID 70659127
1,1-dioxo-N-propan-2-yl-N-prop-2-enylthiolan-3-amine
CID 70660669
N-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 75791858
ethane;N-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 144145285
(1,1-Dioxothiolan-3-yl)-prop-2-enylcarbamodithioic acid
CID 2772245
N-[(1,1-dioxothiolan-3-yl)methyl]-N,2-dimethylprop-2-en-1-amine
CID 71930045
N-methyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 75791838
N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823365
N-(2-methylpropyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 78823897
1,1-dioxo-N-prop-2-enyl-N-propylthiolan-3-amine
CID 78824076
N-butyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 78824077

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol (CID 103073308) is 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol is C=C(CS)CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol?
The InChIKey is WKEJSFFWPULWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S2/c1-8(6-13)5-10(2)9-3-4-14(11,12)7-9/h9,13H,1,3-7H2,2H3.
What are the key properties of 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol?
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol has a molecular weight of 235.37 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).