3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole

C16H24S — CID 174272747

IUPAC3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole
SMILESC/C=C\C1SC2C(C=CC3CCCCC32)C1C
InChIInChI=1S/C16H24S/c1-3-6-15-11(2)13-10-9-12-7-4-5-8-14(12)16(13)17-15/h3,6,9-16H,4-5,7-8H2,1-2H3/b6-3-
InChIKeyDMRMKVCEVLWSDL-UTCJRWHESA-N
MW248.43 g/mol
LogP4.68
Rot. Bonds1

About 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole

3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole (PubChem CID 174272747) has the molecular formula C16H24S and a molecular weight of 248.43 g/mol. Its IUPAC name is 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole.

Molecular Properties

Compound Name3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole
PubChem CID174272747
Molecular FormulaC16H24S
Molecular Weight248.43 g/mol
Exact Mass248.16
IUPAC Name3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole
SMILESC/C=C\C1SC2C(C=CC3CCCCC32)C1C
InChIInChI=1S/C16H24S/c1-3-6-15-11(2)13-10-9-12-7-4-5-8-14(12)16(13)17-15/h3,6,9-16H,4-5,7-8H2,1-2H3/b6-3-
InChIKeyDMRMKVCEVLWSDL-UTCJRWHESA-N
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.43
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole?
The IUPAC name of 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole (CID 174272747) is 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole.
What is the SMILES notation for 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole?
The canonical SMILES for 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole is C/C=C\C1SC2C(C=CC3CCCCC32)C1C.
What is the InChIKey of 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole?
The InChIKey is DMRMKVCEVLWSDL-UTCJRWHESA-N. The full InChI is InChI=1S/C16H24S/c1-3-6-15-11(2)13-10-9-12-7-4-5-8-14(12)16(13)17-15/h3,6,9-16H,4-5,7-8H2,1-2H3/b6-3-.
What are the key properties of 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole?
3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole has a molecular weight of 248.43 g/mol, XLogP of 4.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,5a,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzothiole is sourced from PubChem (CID 174272747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).