benzene;benzo[e][1]benzothiole

C18H14S — CID 174845416

IUPACbenzene;benzo[e][1]benzothiole
SMILESc1ccc2c(c1)ccc1sccc12.c1ccccc1
InChIInChI=1S/C12H8S.C6H6/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-2-4-6-5-3-1/h1-8H;1-6H
InChIKeyVPVUZTXGNYHUKI-UHFFFAOYSA-N
MW262.38 g/mol
LogP5.74
Rot. Bonds

About benzene;benzo[e][1]benzothiole

benzene;benzo[e][1]benzothiole (PubChem CID 174845416) has the molecular formula C18H14S and a molecular weight of 262.38 g/mol. Its IUPAC name is benzene;benzo[e][1]benzothiole.

Molecular Properties

Compound Namebenzene;benzo[e][1]benzothiole
PubChem CID174845416
Molecular FormulaC18H14S
Molecular Weight262.38 g/mol
Exact Mass262.08
IUPAC Namebenzene;benzo[e][1]benzothiole
SMILESc1ccc2c(c1)ccc1sccc12.c1ccccc1
InChIInChI=1S/C12H8S.C6H6/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-2-4-6-5-3-1/h1-8H;1-6H
InChIKeyVPVUZTXGNYHUKI-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.38
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze benzene;benzo[e][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 benzene;benzo[e][1]benzothiole?
The IUPAC name of benzene;benzo[e][1]benzothiole (CID 174845416) is benzene;benzo[e][1]benzothiole.
What is the SMILES notation for benzene;benzo[e][1]benzothiole?
The canonical SMILES for benzene;benzo[e][1]benzothiole is c1ccc2c(c1)ccc1sccc12.c1ccccc1.
What is the InChIKey of benzene;benzo[e][1]benzothiole?
The InChIKey is VPVUZTXGNYHUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S.C6H6/c1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-2-4-6-5-3-1/h1-8H;1-6H.
What are the key properties of benzene;benzo[e][1]benzothiole?
benzene;benzo[e][1]benzothiole has a molecular weight of 262.38 g/mol, XLogP of 5.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzo[e][1]benzothiole is sourced from PubChem (CID 174845416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).