8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide

C9H10ClNO2S — CID 138111286

IUPAC8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)NCCCc2ccc(Cl)cc21
InChIInChI=1S/C9H10ClNO2S/c10-8-4-3-7-2-1-5-11-14(12,13)9(7)6-8/h3-4,6,11H,1-2,5H2
InChIKeyIWGCYGCYYWOIGY-UHFFFAOYSA-N
MW231.70 g/mol
LogP1.56
Rot. Bonds

About 8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide

8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide (PubChem CID 138111286) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is 8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
PubChem CID138111286
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide
SMILESO=S1(=O)NCCCc2ccc(Cl)cc21
InChIInChI=1S/C9H10ClNO2S/c10-8-4-3-7-2-1-5-11-14(12,13)9(7)6-8/h3-4,6,11H,1-2,5H2
InChIKeyIWGCYGCYYWOIGY-UHFFFAOYSA-N
XLogP1.56
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?
The IUPAC name of 8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide (CID 138111286) is 8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?
The canonical SMILES for 8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide is O=S1(=O)NCCCc2ccc(Cl)cc21.
What is the InChIKey of 8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?
The InChIKey is IWGCYGCYYWOIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c10-8-4-3-7-2-1-5-11-14(12,13)9(7)6-8/h3-4,6,11H,1-2,5H2.
What are the key properties of 8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide?
8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide has a molecular weight of 231.70 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2,3,4,5-tetrahydro-1λ6,2-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 138111286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).