9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid

C11H11ClO2S — CID 82386686

IUPAC9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid
SMILESO=C(O)C1CCCSc2c(Cl)cccc21
InChIInChI=1S/C11H11ClO2S/c12-9-5-1-3-7-8(11(13)14)4-2-6-15-10(7)9/h1,3,5,8H,2,4,6H2,(H,13,14)
InChIKeyHLTXRTGCAJVSKN-UHFFFAOYSA-N
MW242.73 g/mol
LogP3.39
Rot. Bonds1

About 9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid

9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid (PubChem CID 82386686) has the molecular formula C11H11ClO2S and a molecular weight of 242.73 g/mol. Its IUPAC name is 9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid.

Molecular Properties

Compound Name9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid
PubChem CID82386686
Molecular FormulaC11H11ClO2S
Molecular Weight242.73 g/mol
Exact Mass242.02
IUPAC Name9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid
SMILESO=C(O)C1CCCSc2c(Cl)cccc21
InChIInChI=1S/C11H11ClO2S/c12-9-5-1-3-7-8(11(13)14)4-2-6-15-10(7)9/h1,3,5,8H,2,4,6H2,(H,13,14)
InChIKeyHLTXRTGCAJVSKN-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid
CID 82391144
9-chloro-N-cyclopropyl-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
CID 43538862
2-oxothiane-3-carboxylic acid
CID 135172301
7-propanoyl-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid
CID 82624731
7-chloro-2,3-dihydro-1-benzothiophen-3-ol
CID 13162405
(1S)-5-hydroxy-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 86336246
9-chloro-2,3,4,5-tetrahydro-1,4-benzothiazepine-5-carbaldehyde
CID 175047550
8-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 170902958
5-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 83685405
2-(9-chloro-5-oxo-3,4-dihydro-2H-1-benzothiepin-4-yl)acetic acid
CID 14578876
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261
6,7-dichloro-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
CID 82027298

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid?
The IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid (CID 82386686) is 9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid.
What is the SMILES notation for 9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid?
The canonical SMILES for 9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid is O=C(O)C1CCCSc2c(Cl)cccc21.
What is the InChIKey of 9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid?
The InChIKey is HLTXRTGCAJVSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO2S/c12-9-5-1-3-7-8(11(13)14)4-2-6-15-10(7)9/h1,3,5,8H,2,4,6H2,(H,13,14).
What are the key properties of 9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid?
9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid has a molecular weight of 242.73 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,3,4,5-tetrahydro-1-benzothiepine-5-carboxylic acid is sourced from PubChem (CID 82386686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).