2-methyl-2,3-dihydro-1,4-benzothiazepine

C10H11NS — CID 139715140

IUPAC2-methyl-2,3-dihydro-1,4-benzothiazepine
SMILESCC1CN=Cc2ccccc2S1
InChIInChI=1S/C10H11NS/c1-8-6-11-7-9-4-2-3-5-10(9)12-8/h2-5,7-8H,6H2,1H3
InChIKeyZCGGLDDCUVLJEN-UHFFFAOYSA-N
MW177.27 g/mol
LogP2.60
Rot. Bonds

About 2-methyl-2,3-dihydro-1,4-benzothiazepine

2-methyl-2,3-dihydro-1,4-benzothiazepine (PubChem CID 139715140) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 2-methyl-2,3-dihydro-1,4-benzothiazepine.

Molecular Properties

Compound Name2-methyl-2,3-dihydro-1,4-benzothiazepine
PubChem CID139715140
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name2-methyl-2,3-dihydro-1,4-benzothiazepine
SMILESCC1CN=Cc2ccccc2S1
InChIInChI=1S/C10H11NS/c1-8-6-11-7-9-4-2-3-5-10(9)12-8/h2-5,7-8H,6H2,1H3
InChIKeyZCGGLDDCUVLJEN-UHFFFAOYSA-N
XLogP2.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3,4-dihydroisoquinoline;sulfane
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2H-thiochromene-2-thiol
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5-methyl-N-pyridin-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 4131188
(4aR)-2,3,4,4a-tetrahydrothioxanthen-1-one
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N-[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]-N-(2-methylphenyl)acetamide
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2,3-dimethyl-3,4-dihydro-2H-thiochromene
CID 19855208
(2R)-2-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine
CID 96538065

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3-dihydro-1,4-benzothiazepine?
The IUPAC name of 2-methyl-2,3-dihydro-1,4-benzothiazepine (CID 139715140) is 2-methyl-2,3-dihydro-1,4-benzothiazepine.
What is the SMILES notation for 2-methyl-2,3-dihydro-1,4-benzothiazepine?
The canonical SMILES for 2-methyl-2,3-dihydro-1,4-benzothiazepine is CC1CN=Cc2ccccc2S1.
What is the InChIKey of 2-methyl-2,3-dihydro-1,4-benzothiazepine?
The InChIKey is ZCGGLDDCUVLJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-8-6-11-7-9-4-2-3-5-10(9)12-8/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-methyl-2,3-dihydro-1,4-benzothiazepine?
2-methyl-2,3-dihydro-1,4-benzothiazepine has a molecular weight of 177.27 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3-dihydro-1,4-benzothiazepine is sourced from PubChem (CID 139715140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).