3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene

C11H11NS2 — CID 142096306

IUPAC3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene
SMILESCc1ccc(SC2=NC3CC3S2)cc1
InChIInChI=1S/C11H11NS2/c1-7-2-4-8(5-3-7)13-11-12-9-6-10(9)14-11/h2-5,9-10H,6H2,1H3
InChIKeyWCGBAVOQGNWCLV-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.33
Rot. Bonds1

About 3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene

3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene (PubChem CID 142096306) has the molecular formula C11H11NS2 and a molecular weight of 221.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene
PubChem CID142096306
Molecular FormulaC11H11NS2
Molecular Weight221.35 g/mol
Exact Mass221.03
IUPAC Name3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene
SMILESCc1ccc(SC2=NC3CC3S2)cc1
InChIInChI=1S/C11H11NS2/c1-7-2-4-8(5-3-7)13-11-12-9-6-10(9)14-11/h2-5,9-10H,6H2,1H3
InChIKeyWCGBAVOQGNWCLV-UHFFFAOYSA-N
XLogP3.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Benzylthio-2-thiazoline
CID 275677
(4S)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-thiazole
CID 134854628
1-(4-methylphenyl)sulfanyl-N-propan-2-ylmethanimidoyl chloride
CID 134989120
N-cyclohexyl-1-(4-methylphenyl)sulfanylmethanimidoyl chloride
CID 134989294
2-(1-Phenylethenylsulfanyl)-4,5-dihydro-1,3-thiazole
CID 162408834
[(5E)-4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate
CID 20513690
2-(4-Methylphenyl)sulfanyl-4,5-dihydro-1,3-thiazole
CID 20781140
2-(4-tert-butylphenyl)sulfanyl-5,6-dihydro-4H-1,3-thiazine
CID 22016858
2-(2-methylphenyl)sulfanyl-5,6-dihydro-4H-1,3-thiazine
CID 22016859
2-(4-methylphenyl)sulfanyl-5,6-dihydro-4H-1,3-thiazine
CID 22016872
2-(3-methylphenyl)sulfanyl-5,6-dihydro-4H-1,3-thiazine
CID 22016885
[4,4-Dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate
CID 54097954

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene?
The IUPAC name of 3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene (CID 142096306) is 3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene.
What is the SMILES notation for 3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene?
The canonical SMILES for 3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene is Cc1ccc(SC2=NC3CC3S2)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene?
The InChIKey is WCGBAVOQGNWCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS2/c1-7-2-4-8(5-3-7)13-11-12-9-6-10(9)14-11/h2-5,9-10H,6H2,1H3.
What are the key properties of 3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene?
3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene has a molecular weight of 221.35 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfanyl-2-thia-4-azabicyclo[3.1.0]hex-3-ene is sourced from PubChem (CID 142096306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).