3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid

C12H15NO2S — CID 115098822

IUPAC3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid
SMILESCC1(C)CNc2ccc(C(=O)O)cc2SC1
InChIInChI=1S/C12H15NO2S/c1-12(2)6-13-9-4-3-8(11(14)15)5-10(9)16-7-12/h3-5,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyRAVQVIYPOORIFQ-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.93
Rot. Bonds1

About 3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid

3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid (PubChem CID 115098822) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid
PubChem CID115098822
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid
SMILESCC1(C)CNc2ccc(C(=O)O)cc2SC1
InChIInChI=1S/C12H15NO2S/c1-12(2)6-13-9-4-3-8(11(14)15)5-10(9)16-7-12/h3-5,13H,6-7H2,1-2H3,(H,14,15)
InChIKeyRAVQVIYPOORIFQ-UHFFFAOYSA-N
XLogP2.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-2,4-dihydro-1,4-benzothiazine-7-carboxylic acid
CID 115096230
3,4-dihydro-2H-1,4-benzothiazine-7-carboxylic acid
CID 11389961
2,2-dimethyl-1,3-dihydroindole-5-carboxylic acid
CID 57324652
3,3-dimethyl-4-methylsulfonyl-1,2-dihydroquinoxaline-6-carboxylic acid
CID 84643395
3,3-dimethyl-2,4-dihydro-1,5-benzodithiepine-7-carbonyl chloride
CID 54384897
2,2-dimethyl-1-methylsulfonyl-3,4-dihydroquinoxaline-6-carboxylic acid
CID 84643394
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
CID 115098815
1,1,3,3-tetramethyl-4,4a,5,9b-tetrahydro-2H-pyrido[4,3-b]indole-8-carboxylic acid
CID 134100656
5-methylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclobutane]-7-carboxylic acid
CID 115100009
4-acetyl-2,2-dimethyl-1,3-dihydroquinoxaline-6-carboxylic acid
CID 84633101
4-[2-(3,3-dimethyl-4,5-dihydro-2H-1-benzothiepin-8-yl)prop-1-enyl]benzoic acid
CID 54058439
2,4-dihydro-1H-3,1-benzoxazine-6-carboxylic acid
CID 139968439

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid?
The IUPAC name of 3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid (CID 115098822) is 3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid is CC1(C)CNc2ccc(C(=O)O)cc2SC1.
What is the InChIKey of 3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid?
The InChIKey is RAVQVIYPOORIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-12(2)6-13-9-4-3-8(11(14)15)5-10(9)16-7-12/h3-5,13H,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid?
3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid has a molecular weight of 237.32 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4,5-dihydro-2H-1,5-benzothiazepine-8-carboxylic acid is sourced from PubChem (CID 115098822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).