1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

C12H18S2 — CID 141212409

IUPAC1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC(C)C12C=CC3SC3C1(C(C)C)S2
InChIInChI=1S/C12H18S2/c1-7(2)11-6-5-9-10(13-9)12(11,14-11)8(3)4/h5-10H,1-4H3
InChIKeyZVDAOUVHNCUTBT-UHFFFAOYSA-N
MW226.41 g/mol
LogP3.58
Rot. Bonds2

About 1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 141212409) has the molecular formula C12H18S2 and a molecular weight of 226.41 g/mol. Its IUPAC name is 1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID141212409
Molecular FormulaC12H18S2
Molecular Weight226.41 g/mol
Exact Mass226.08
IUPAC Name1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESCC(C)C12C=CC3SC3C1(C(C)C)S2
InChIInChI=1S/C12H18S2/c1-7(2)11-6-5-9-10(13-9)12(11,14-11)8(3)4/h5-10H,1-4H3
InChIKeyZVDAOUVHNCUTBT-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,6-Triisopropylbenzene disulfide
CID 166450006
Cymoldisulfid
CID 129891161
3-Ethylsulfanyl-3-methyl-6-propan-2-ylcyclohexene
CID 10559892
4-Propan-2-yl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 87537981
4-Propyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 140062124
4-Methyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141013799
1,7-Dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141046805
4-Butyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141318350
1,4-Dimethyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 141373006
4-Methyl-3-sulfanylidene-3lambda4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 149625013
1,4-Bis(prop-1-en-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 150711732
1,7-Bis(ethenyl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 158010907

Frequently Asked Questions

What is the IUPAC name of 1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (CID 141212409) is 1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is CC(C)C12C=CC3SC3C1(C(C)C)S2.
What is the InChIKey of 1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is ZVDAOUVHNCUTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S2/c1-7(2)11-6-5-9-10(13-9)12(11,14-11)8(3)4/h5-10H,1-4H3.
What are the key properties of 1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 226.41 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-di(propan-2-yl)-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 141212409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).