N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine

C12H21NO2S — CID 43679687

IUPACN-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCC2CC=CCC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO2S/c1-12(7-8-16(14,15)10-12)13-9-11-5-3-2-4-6-11/h2-3,11,13H,4-10H2,1H3
InChIKeyOTBXQFOQBUMXCR-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.51
Rot. Bonds3

About N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine

N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43679687) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID43679687
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameN-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCC2CC=CCC2)CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO2S/c1-12(7-8-16(14,15)10-12)13-9-11-5-3-2-4-6-11/h2-3,11,13H,4-10H2,1H3
InChIKeyOTBXQFOQBUMXCR-UHFFFAOYSA-N
XLogP1.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.51
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-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-ethyl-2-methylsulfonylbutan-1-amine
CID 97240117
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-methylsulfonylbutan-2-amine
CID 121516694
4-Piperidyl-2-sulfolene
CID 129783306
3-Piperidyl-2-sulfolene
CID 129783540
2-Methyl-5-methylsulfonyl-3-prop-2-enylpiperidine
CID 123213929
4-methylsulfonyl-2,3,3a,4,5,6-hexahydro-1H-indole
CID 152074916
(2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
CID 39782154
(2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
CID 39782156
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43181943
N-(6-bicyclo[3.2.0]hept-3-enyl)-1,1-dioxothiolan-3-amine
CID 43222613
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1-dioxothiolan-3-amine
CID 43225119
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothian-4-amine
CID 43614826

Frequently Asked Questions

What is the IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine (CID 43679687) is N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine is CC1(NCC2CC=CCC2)CCS(=O)(=O)C1.
What is the InChIKey of N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is OTBXQFOQBUMXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-12(7-8-16(14,15)10-12)13-9-11-5-3-2-4-6-11/h2-3,11,13H,4-10H2,1H3.
What are the key properties of N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine?
N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 243.37 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohex-3-en-1-ylmethyl)-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43679687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).