3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole

C16H20S — CID 174272739

IUPAC3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole
SMILESC/C=C\C1SC2CC3C=CC=CC3=CC2C1C
InChIInChI=1S/C16H20S/c1-3-6-15-11(2)14-9-12-7-4-5-8-13(12)10-16(14)17-15/h3-9,11,13-16H,10H2,1-2H3/b6-3-
InChIKeyANBWFFXEOVZWJI-UTCJRWHESA-N
MW244.40 g/mol
LogP4.37
Rot. Bonds1

About 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole

3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole (PubChem CID 174272739) has the molecular formula C16H20S and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole.

Molecular Properties

Compound Name3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole
PubChem CID174272739
Molecular FormulaC16H20S
Molecular Weight244.40 g/mol
Exact Mass244.13
IUPAC Name3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole
SMILESC/C=C\C1SC2CC3C=CC=CC3=CC2C1C
InChIInChI=1S/C16H20S/c1-3-6-15-11(2)14-9-12-7-4-5-8-13(12)10-16(14)17-15/h3-9,11,13-16H,10H2,1-2H3/b6-3-
InChIKeyANBWFFXEOVZWJI-UTCJRWHESA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 54.37
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,8a,9,9a-hexahydrobenzo[f][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,8a,9,9a-hexahydrobenzo[f][1]benzothiole?
The IUPAC name of 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole (CID 174272739) is 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole.
What is the SMILES notation for 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole?
The canonical SMILES for 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole is C/C=C\C1SC2CC3C=CC=CC3=CC2C1C.
What is the InChIKey of 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole?
The InChIKey is ANBWFFXEOVZWJI-UTCJRWHESA-N. The full InChI is InChI=1S/C16H20S/c1-3-6-15-11(2)14-9-12-7-4-5-8-13(12)10-16(14)17-15/h3-9,11,13-16H,10H2,1-2H3/b6-3-.
What are the key properties of 3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole?
3-methyl-2-[(Z)-prop-1-enyl]-2,3,3a,8a,9,9a-hexahydrobenzo[f][1]benzothiole has a molecular weight of 244.40 g/mol, XLogP of 4.37, 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,8a,9,9a-hexahydrobenzo[f][1]benzothiole is sourced from PubChem (CID 174272739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).