9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde

C10H10ClNOS — CID 175047550

IUPAC9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde
SMILESO=CC1NCCSc2c(Cl)cccc21
InChIInChI=1S/C10H10ClNOS/c11-8-3-1-2-7-9(6-13)12-4-5-14-10(7)8/h1-3,6,9,12H,4-5H2
InChIKeyRYNSSNGGUFMYMH-UHFFFAOYSA-N
MW227.72 g/mol
LogP2.28
Rot. Bonds1

About 9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde

9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde (PubChem CID 175047550) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is 9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde.

Molecular Properties

Compound Name9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde
PubChem CID175047550
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde
SMILESO=CC1NCCSc2c(Cl)cccc21
InChIInChI=1S/C10H10ClNOS/c11-8-3-1-2-7-9(6-13)12-4-5-14-10(7)8/h1-3,6,9,12H,4-5H2
InChIKeyRYNSSNGGUFMYMH-UHFFFAOYSA-N
XLogP2.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde?
The IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde (CID 175047550) is 9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde.
What is the SMILES notation for 9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde?
The canonical SMILES for 9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde is O=CC1NCCSc2c(Cl)cccc21.
What is the InChIKey of 9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde?
The InChIKey is RYNSSNGGUFMYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c11-8-3-1-2-7-9(6-13)12-4-5-14-10(7)8/h1-3,6,9,12H,4-5H2.
What are the key properties of 9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde?
9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde has a molecular weight of 227.72 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde is sourced from PubChem (CID 175047550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).