ethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole

C11H13NS — CID 143162666

IUPACethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole
SMILESC=C.Cc1nsc2c1=CC1CC1C=2
InChIInChI=1S/C9H9NS.C2H4/c1-5-8-3-6-2-7(6)4-9(8)11-10-5;1-2/h3-4,6-7H,2H2,1H3;1-2H2
InChIKeyXQQXTVOKKCETKT-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.46
Rot. Bonds

About ethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole

ethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole (PubChem CID 143162666) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is ethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole.

Molecular Properties

Compound Nameethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole
PubChem CID143162666
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Nameethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole
SMILESC=C.Cc1nsc2c1=CC1CC1C=2
InChIInChI=1S/C9H9NS.C2H4/c1-5-8-3-6-2-7(6)4-9(8)11-10-5;1-2/h3-4,6-7H,2H2,1H3;1-2H2
InChIKeyXQQXTVOKKCETKT-UHFFFAOYSA-N
XLogP1.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 ethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole?
The IUPAC name of ethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole (CID 143162666) is ethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole.
What is the SMILES notation for ethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole?
The canonical SMILES for ethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole is C=C.Cc1nsc2c1=CC1CC1C=2.
What is the InChIKey of ethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole?
The InChIKey is XQQXTVOKKCETKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS.C2H4/c1-5-8-3-6-2-7(6)4-9(8)11-10-5;1-2/h3-4,6-7H,2H2,1H3;1-2H2.
What are the key properties of ethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole?
ethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole has a molecular weight of 191.30 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;3-methyl-5,5a-dihydro-4aH-cyclopropa[f][1,2]benzothiazole is sourced from PubChem (CID 143162666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).