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

C11H12O3S — CID 82391818

IUPAC9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid
SMILESO=C(O)C1CCSc2c(O)cccc2C1
InChIInChI=1S/C11H12O3S/c12-9-3-1-2-7-6-8(11(13)14)4-5-15-10(7)9/h1-3,8,12H,4-6H2,(H,13,14)
InChIKeyAUBBWWSLMMBANO-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.13
Rot. Bonds1

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

9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid (PubChem CID 82391818) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid.

Molecular Properties

Compound Name9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid
PubChem CID82391818
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid
SMILESO=C(O)C1CCSc2c(O)cccc2C1
InChIInChI=1S/C11H12O3S/c12-9-3-1-2-7-6-8(11(13)14)4-5-15-10(7)9/h1-3,8,12H,4-6H2,(H,13,14)
InChIKeyAUBBWWSLMMBANO-UHFFFAOYSA-N
XLogP2.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-methoxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid
CID 82388638
8-fluoro-3,4-dihydro-2H-thiochromene-3-carboxylic acid
CID 19982162
1,2,3,4-tetrahydronaphthalene-2-carboxylic acid;hydrochloride
CID 67808987
disodium;2,3-dihydro-1H-indene-2-carboxylic acid;hydride
CID 173251406
5-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 105444904
8-chloro-3,4-dihydro-2H-thiochromene-4-carboxylic acid
CID 82391144
5-sulfo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 22003034
9-fluoro-2,3,4,5-tetrahydro-1H-1-benzazepine-4-carboxylic acid
CID 82395177
5-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 12728224
7-hydroxy-2,3-dihydro-1H-indole-2-carboxylic acid
CID 115015319
4-amino-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18330772
1-[(4-hydroxy-2,3-dihydro-1H-inden-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122011811

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid?
The IUPAC name of 9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid (CID 82391818) is 9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid.
What is the SMILES notation for 9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid?
The canonical SMILES for 9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid is O=C(O)C1CCSc2c(O)cccc2C1.
What is the InChIKey of 9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid?
The InChIKey is AUBBWWSLMMBANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c12-9-3-1-2-7-6-8(11(13)14)4-5-15-10(7)9/h1-3,8,12H,4-6H2,(H,13,14).
What are the key properties of 9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid?
9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid has a molecular weight of 224.28 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-2,3,4,5-tetrahydro-1-benzothiepine-4-carboxylic acid is sourced from PubChem (CID 82391818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).