2H-cyclohepta[e][1]benzothiole

C13H10S — CID 87987742

IUPAC2H-cyclohepta[e][1]benzothiole
SMILESC1=CC=c2c(ccc3c2=CCS3)C=C1
InChIInChI=1S/C13H10S/c1-2-4-10-6-7-13-12(8-9-14-13)11(10)5-3-1/h1-8H,9H2
InChIKeyJWHDENUPJBYDPO-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.94
Rot. Bonds

About 2H-cyclohepta[e][1]benzothiole

2H-cyclohepta[e][1]benzothiole (PubChem CID 87987742) has the molecular formula C13H10S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2H-cyclohepta[e][1]benzothiole.

Molecular Properties

Compound Name2H-cyclohepta[e][1]benzothiole
PubChem CID87987742
Molecular FormulaC13H10S
Molecular Weight198.29 g/mol
Exact Mass198.05
IUPAC Name2H-cyclohepta[e][1]benzothiole
SMILESC1=CC=c2c(ccc3c2=CCS3)C=C1
InChIInChI=1S/C13H10S/c1-2-4-10-6-7-13-12(8-9-14-13)11(10)5-3-1/h1-8H,9H2
InChIKeyJWHDENUPJBYDPO-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2H-cyclohepta[e][1]benzothiole?
The IUPAC name of 2H-cyclohepta[e][1]benzothiole (CID 87987742) is 2H-cyclohepta[e][1]benzothiole.
What is the SMILES notation for 2H-cyclohepta[e][1]benzothiole?
The canonical SMILES for 2H-cyclohepta[e][1]benzothiole is C1=CC=c2c(ccc3c2=CCS3)C=C1.
What is the InChIKey of 2H-cyclohepta[e][1]benzothiole?
The InChIKey is JWHDENUPJBYDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S/c1-2-4-10-6-7-13-12(8-9-14-13)11(10)5-3-1/h1-8H,9H2.
What are the key properties of 2H-cyclohepta[e][1]benzothiole?
2H-cyclohepta[e][1]benzothiole has a molecular weight of 198.29 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-cyclohepta[e][1]benzothiole is sourced from PubChem (CID 87987742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).