3-methylbenzo[f][1]benzothiole

C13H10S — CID 129087639

IUPAC3-methylbenzo[f][1]benzothiole
SMILESCc1csc2cc3ccccc3cc12
InChIInChI=1S/C13H10S/c1-9-8-14-13-7-11-5-3-2-4-10(11)6-12(9)13/h2-8H,1H3
InChIKeyJXJDQEXCBFANKB-UHFFFAOYSA-N
MW198.29 g/mol
LogP4.36
Rot. Bonds

About 3-methylbenzo[f][1]benzothiole

3-methylbenzo[f][1]benzothiole (PubChem CID 129087639) has the molecular formula C13H10S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-methylbenzo[f][1]benzothiole.

Molecular Properties

Compound Name3-methylbenzo[f][1]benzothiole
PubChem CID129087639
Molecular FormulaC13H10S
Molecular Weight198.29 g/mol
Exact Mass198.05
IUPAC Name3-methylbenzo[f][1]benzothiole
SMILESCc1csc2cc3ccccc3cc12
InChIInChI=1S/C13H10S/c1-9-8-14-13-7-11-5-3-2-4-10(11)6-12(9)13/h2-8H,1H3
InChIKeyJXJDQEXCBFANKB-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylbenzo[f][1]benzothiole?
The IUPAC name of 3-methylbenzo[f][1]benzothiole (CID 129087639) is 3-methylbenzo[f][1]benzothiole.
What is the SMILES notation for 3-methylbenzo[f][1]benzothiole?
The canonical SMILES for 3-methylbenzo[f][1]benzothiole is Cc1csc2cc3ccccc3cc12.
What is the InChIKey of 3-methylbenzo[f][1]benzothiole?
The InChIKey is JXJDQEXCBFANKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S/c1-9-8-14-13-7-11-5-3-2-4-10(11)6-12(9)13/h2-8H,1H3.
What are the key properties of 3-methylbenzo[f][1]benzothiole?
3-methylbenzo[f][1]benzothiole has a molecular weight of 198.29 g/mol, XLogP of 4.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzo[f][1]benzothiole is sourced from PubChem (CID 129087639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).