5-sulfanylidenebenzo[d][1,2]benzothiazepine

C13H9NS2 — CID 68828862

IUPAC5-sulfanylidenebenzo[d][1,2]benzothiazepine
SMILESS=S1N=Cc2ccccc2-c2ccccc21
InChIInChI=1S/C13H9NS2/c15-16-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-14-16/h1-9H
InChIKeyUILRDGLVUOXEKQ-UHFFFAOYSA-N
MW243.36 g/mol
LogP3.14
Rot. Bonds

About 5-sulfanylidenebenzo[d][1,2]benzothiazepine

5-sulfanylidenebenzo[d][1,2]benzothiazepine (PubChem CID 68828862) has the molecular formula C13H9NS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is 5-sulfanylidenebenzo[d][1,2]benzothiazepine.

Molecular Properties

Compound Name5-sulfanylidenebenzo[d][1,2]benzothiazepine
PubChem CID68828862
Molecular FormulaC13H9NS2
Molecular Weight243.36 g/mol
Exact Mass243.02
IUPAC Name5-sulfanylidenebenzo[d][1,2]benzothiazepine
SMILESS=S1N=Cc2ccccc2-c2ccccc21
InChIInChI=1S/C13H9NS2/c15-16-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-14-16/h1-9H
InChIKeyUILRDGLVUOXEKQ-UHFFFAOYSA-N
XLogP3.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-sulfanylidenebenzo[d][1,2]benzothiazepine?
The IUPAC name of 5-sulfanylidenebenzo[d][1,2]benzothiazepine (CID 68828862) is 5-sulfanylidenebenzo[d][1,2]benzothiazepine.
What is the SMILES notation for 5-sulfanylidenebenzo[d][1,2]benzothiazepine?
The canonical SMILES for 5-sulfanylidenebenzo[d][1,2]benzothiazepine is S=S1N=Cc2ccccc2-c2ccccc21.
What is the InChIKey of 5-sulfanylidenebenzo[d][1,2]benzothiazepine?
The InChIKey is UILRDGLVUOXEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS2/c15-16-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-14-16/h1-9H.
What are the key properties of 5-sulfanylidenebenzo[d][1,2]benzothiazepine?
5-sulfanylidenebenzo[d][1,2]benzothiazepine has a molecular weight of 243.36 g/mol, XLogP of 3.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidenebenzo[d][1,2]benzothiazepine is sourced from PubChem (CID 68828862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).