5-chloro-3-methyl-1,4-benzothiazepine

C10H8ClNS — CID 143446142

IUPAC5-chloro-3-methyl-1,4-benzothiazepine
SMILESCC1=CSc2ccccc2C(Cl)=N1
InChIInChI=1S/C10H8ClNS/c1-7-6-13-9-5-3-2-4-8(9)10(11)12-7/h2-6H,1H3
InChIKeySDNNRMOYNRHOIY-UHFFFAOYSA-N
MW209.70 g/mol
LogP3.64
Rot. Bonds

About 5-chloro-3-methyl-1,4-benzothiazepine

5-chloro-3-methyl-1,4-benzothiazepine (PubChem CID 143446142) has the molecular formula C10H8ClNS and a molecular weight of 209.70 g/mol. Its IUPAC name is 5-chloro-3-methyl-1,4-benzothiazepine.

Molecular Properties

Compound Name5-chloro-3-methyl-1,4-benzothiazepine
PubChem CID143446142
Molecular FormulaC10H8ClNS
Molecular Weight209.70 g/mol
Exact Mass209.01
IUPAC Name5-chloro-3-methyl-1,4-benzothiazepine
SMILESCC1=CSc2ccccc2C(Cl)=N1
InChIInChI=1S/C10H8ClNS/c1-7-6-13-9-5-3-2-4-8(9)10(11)12-7/h2-6H,1H3
InChIKeySDNNRMOYNRHOIY-UHFFFAOYSA-N
XLogP3.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.70
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1,4-benzothiazepine?
The IUPAC name of 5-chloro-3-methyl-1,4-benzothiazepine (CID 143446142) is 5-chloro-3-methyl-1,4-benzothiazepine.
What is the SMILES notation for 5-chloro-3-methyl-1,4-benzothiazepine?
The canonical SMILES for 5-chloro-3-methyl-1,4-benzothiazepine is CC1=CSc2ccccc2C(Cl)=N1.
What is the InChIKey of 5-chloro-3-methyl-1,4-benzothiazepine?
The InChIKey is SDNNRMOYNRHOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNS/c1-7-6-13-9-5-3-2-4-8(9)10(11)12-7/h2-6H,1H3.
What are the key properties of 5-chloro-3-methyl-1,4-benzothiazepine?
5-chloro-3-methyl-1,4-benzothiazepine has a molecular weight of 209.70 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1,4-benzothiazepine is sourced from PubChem (CID 143446142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).