3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride

C8H16ClNO2S — CID 2830166

IUPAC3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride
SMILESC=CCNC1(C)CCS(=O)(=O)C1.Cl
InChIInChI=1S/C8H15NO2S.ClH/c1-3-5-9-8(2)4-6-12(10,11)7-8;/h3,9H,1,4-7H2,2H3;1H
InChIKeyRWCWUBODBXPCGP-UHFFFAOYSA-N
MW225.74 g/mol
LogP0.76
Rot. Bonds3

About 3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride

3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride (PubChem CID 2830166) has the molecular formula C8H16ClNO2S and a molecular weight of 225.74 g/mol. Its IUPAC name is 3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride.

Molecular Properties

Compound Name3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride
PubChem CID2830166
Molecular FormulaC8H16ClNO2S
Molecular Weight225.74 g/mol
Exact Mass225.06
IUPAC Name3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride
SMILESC=CCNC1(C)CCS(=O)(=O)C1.Cl
InChIInChI=1S/C8H15NO2S.ClH/c1-3-5-9-8(2)4-6-12(10,11)7-8;/h3,9H,1,4-7H2,2H3;1H
InChIKeyRWCWUBODBXPCGP-UHFFFAOYSA-N
XLogP0.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride?
The IUPAC name of 3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride (CID 2830166) is 3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride.
What is the SMILES notation for 3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride?
The canonical SMILES for 3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride is C=CCNC1(C)CCS(=O)(=O)C1.Cl.
What is the InChIKey of 3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride?
The InChIKey is RWCWUBODBXPCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S.ClH/c1-3-5-9-8(2)4-6-12(10,11)7-8;/h3,9H,1,4-7H2,2H3;1H.
What are the key properties of 3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride?
3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride has a molecular weight of 225.74 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dioxo-N-prop-2-enylthiolan-3-amine;hydrochloride is sourced from PubChem (CID 2830166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).