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

C10H11NS2 — CID 11298752

IUPAC5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine
SMILESCSC1=NCCSc2ccccc21
InChIInChI=1S/C10H11NS2/c1-12-10-8-4-2-3-5-9(8)13-7-6-11-10/h2-5H,6-7H2,1H3
InChIKeyQWMLZAXFHSCCLK-UHFFFAOYSA-N
MW209.34 g/mol
LogP2.90
Rot. Bonds

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

5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine (PubChem CID 11298752) has the molecular formula C10H11NS2 and a molecular weight of 209.34 g/mol. Its IUPAC name is 5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine.

Molecular Properties

Compound Name5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine
PubChem CID11298752
Molecular FormulaC10H11NS2
Molecular Weight209.34 g/mol
Exact Mass209.03
IUPAC Name5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine
SMILESCSC1=NCCSc2ccccc21
InChIInChI=1S/C10H11NS2/c1-12-10-8-4-2-3-5-9(8)13-7-6-11-10/h2-5H,6-7H2,1H3
InChIKeyQWMLZAXFHSCCLK-UHFFFAOYSA-N
XLogP2.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine?
The IUPAC name of 5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine (CID 11298752) is 5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine.
What is the SMILES notation for 5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine?
The canonical SMILES for 5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine is CSC1=NCCSc2ccccc21.
What is the InChIKey of 5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine?
The InChIKey is QWMLZAXFHSCCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS2/c1-12-10-8-4-2-3-5-9(8)13-7-6-11-10/h2-5H,6-7H2,1H3.
What are the key properties of 5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine?
5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine has a molecular weight of 209.34 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2,3-dihydro-1,4-benzothiazepine is sourced from PubChem (CID 11298752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).