5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine

C11H13NS2 — CID 14670722

IUPAC5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine
SMILESCCSC1=NCCSc2ccccc21
InChIInChI=1S/C11H13NS2/c1-2-13-11-9-5-3-4-6-10(9)14-8-7-12-11/h3-6H,2,7-8H2,1H3
InChIKeyMNXOGYVKDROTMR-UHFFFAOYSA-N
MW223.37 g/mol
LogP3.29
Rot. Bonds1

About 5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine

5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine (PubChem CID 14670722) has the molecular formula C11H13NS2 and a molecular weight of 223.37 g/mol. Its IUPAC name is 5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine.

Molecular Properties

Compound Name5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine
PubChem CID14670722
Molecular FormulaC11H13NS2
Molecular Weight223.37 g/mol
Exact Mass223.05
IUPAC Name5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine
SMILESCCSC1=NCCSc2ccccc21
InChIInChI=1S/C11H13NS2/c1-2-13-11-9-5-3-4-6-10(9)14-8-7-12-11/h3-6H,2,7-8H2,1H3
InChIKeyMNXOGYVKDROTMR-UHFFFAOYSA-N
XLogP3.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine?
The IUPAC name of 5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine (CID 14670722) is 5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine.
What is the SMILES notation for 5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine?
The canonical SMILES for 5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine is CCSC1=NCCSc2ccccc21.
What is the InChIKey of 5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine?
The InChIKey is MNXOGYVKDROTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS2/c1-2-13-11-9-5-3-4-6-10(9)14-8-7-12-11/h3-6H,2,7-8H2,1H3.
What are the key properties of 5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine?
5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine has a molecular weight of 223.37 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2,3-dihydro-1,4-benzothiazepine is sourced from PubChem (CID 14670722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).