3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine

C12H17NS — CID 143347469

IUPAC3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine
SMILESCCC1(C)CNc2ccccc2SC1
InChIInChI=1S/C12H17NS/c1-3-12(2)8-13-10-6-4-5-7-11(10)14-9-12/h4-7,13H,3,8-9H2,1-2H3
InChIKeyKJCRXIGPOCLKOZ-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.62
Rot. Bonds1

About 3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine

3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine (PubChem CID 143347469) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine.

Molecular Properties

Compound Name3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine
PubChem CID143347469
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine
SMILESCCC1(C)CNc2ccccc2SC1
InChIInChI=1S/C12H17NS/c1-3-12(2)8-13-10-6-4-5-7-11(10)14-9-12/h4-7,13H,3,8-9H2,1-2H3
InChIKeyKJCRXIGPOCLKOZ-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

2-benzyl-2-methyl-3,4-dihydro-1,4-benzothiazine
CID 13293497
3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
CID 80503717
2,3-dihydro-1,3-benzothiazole;ethene
CID 143195772
4H-1,4-benzothiazin-3-one;molecular hydrogen;propane
CID 144540149
2,2-dimethyl-4,5-dihydro-3H-1,5-benzothiazepin-3-amine
CID 90037239
4,5,7,8-tetrahydro-1,3,6,8-benzotrithiazecine
CID 163183529
spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopentane]
CID 115097599
3,25-dithia-10,18-diazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene
CID 101109428
N,N,3-trimethyl-1,2-dihydroindol-3-amine
CID 174390026
7-(2-chloroethyl)-3-ethyl-3-methyl-1,2,4,5-tetrahydro-1-benzazepine
CID 90745273
2,3-dihydro-1,3-benzothiazole;2,3-dihydro-1H-isoindole
CID 69347207
spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115099051

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine?
The IUPAC name of 3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine (CID 143347469) is 3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine.
What is the SMILES notation for 3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine?
The canonical SMILES for 3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine is CCC1(C)CNc2ccccc2SC1.
What is the InChIKey of 3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine?
The InChIKey is KJCRXIGPOCLKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-3-12(2)8-13-10-6-4-5-7-11(10)14-9-12/h4-7,13H,3,8-9H2,1-2H3.
What are the key properties of 3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine?
3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine has a molecular weight of 207.34 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-4,5-dihydro-2H-1,5-benzothiazepine is sourced from PubChem (CID 143347469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).