2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine

C11H15NS — CID 131131891

IUPAC2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCC1CCN(C)c2ccccc2S1
InChIInChI=1S/C11H15NS/c1-9-7-8-12(2)10-5-3-4-6-11(10)13-9/h3-6,9H,7-8H2,1-2H3
InChIKeyBYIHWYZVLDWXER-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.01
Rot. Bonds

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

2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine (PubChem CID 131131891) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine
PubChem CID131131891
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine
SMILESCC1CCN(C)c2ccccc2S1
InChIInChI=1S/C11H15NS/c1-9-7-8-12(2)10-5-3-4-6-11(10)13-9/h3-6,9H,7-8H2,1-2H3
InChIKeyBYIHWYZVLDWXER-UHFFFAOYSA-N
XLogP3.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
CID 126799068
[(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 30094685
N-cyclohexyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carboxamide
CID 17448242
2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
CID 30155535
ethane;4-methyl-2,3-dihydro-1,4-benzothiazine
CID 142222955
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
CID 95627046
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
(E)-3-(furan-2-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)prop-2-en-1-one
CID 16573656
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine (CID 131131891) is 2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine is CC1CCN(C)c2ccccc2S1.
What is the InChIKey of 2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine?
The InChIKey is BYIHWYZVLDWXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-9-7-8-12(2)10-5-3-4-6-11(10)13-9/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine?
2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine has a molecular weight of 193.31 g/mol, XLogP of 3.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3,4-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 131131891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).