8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one

C9H8ClNOS — CID 14670718

IUPAC8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one
SMILESO=C1NCCSc2cc(Cl)ccc21
InChIInChI=1S/C9H8ClNOS/c10-6-1-2-7-8(5-6)13-4-3-11-9(7)12/h1-2,5H,3-4H2,(H,11,12)
InChIKeyHCGRPVUQLMNGSN-UHFFFAOYSA-N
MW213.69 g/mol
LogP2.18
Rot. Bonds

About 8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one

8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one (PubChem CID 14670718) has the molecular formula C9H8ClNOS and a molecular weight of 213.69 g/mol. Its IUPAC name is 8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one.

Molecular Properties

Compound Name8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one
PubChem CID14670718
Molecular FormulaC9H8ClNOS
Molecular Weight213.69 g/mol
Exact Mass213.00
IUPAC Name8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one
SMILESO=C1NCCSc2cc(Cl)ccc21
InChIInChI=1S/C9H8ClNOS/c10-6-1-2-7-8(5-6)13-4-3-11-9(7)12/h1-2,5H,3-4H2,(H,11,12)
InChIKeyHCGRPVUQLMNGSN-UHFFFAOYSA-N
XLogP2.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one?
The IUPAC name of 8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one (CID 14670718) is 8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one.
What is the SMILES notation for 8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one?
The canonical SMILES for 8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one is O=C1NCCSc2cc(Cl)ccc21.
What is the InChIKey of 8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one?
The InChIKey is HCGRPVUQLMNGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNOS/c10-6-1-2-7-8(5-6)13-4-3-11-9(7)12/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one?
8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one has a molecular weight of 213.69 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3,4-dihydro-2H-1,4-benzothiazepin-5-one is sourced from PubChem (CID 14670718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).