3-butyl-3-ethyl-2H-1,4-benzothiazepine

C15H21NS — CID 18968787

IUPAC3-butyl-3-ethyl-2H-1,4-benzothiazepine
SMILESCCCCC1(CC)CSc2ccccc2C=N1
InChIInChI=1S/C15H21NS/c1-3-5-10-15(4-2)12-17-14-9-7-6-8-13(14)11-16-15/h6-9,11H,3-5,10,12H2,1-2H3
InChIKeyNUGGGKYEOAMJFY-UHFFFAOYSA-N
MW247.41 g/mol
LogP4.55
Rot. Bonds4

About 3-butyl-3-ethyl-2H-1,4-benzothiazepine

3-butyl-3-ethyl-2H-1,4-benzothiazepine (PubChem CID 18968787) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 3-butyl-3-ethyl-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name3-butyl-3-ethyl-2H-1,4-benzothiazepine
PubChem CID18968787
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name3-butyl-3-ethyl-2H-1,4-benzothiazepine
SMILESCCCCC1(CC)CSc2ccccc2C=N1
InChIInChI=1S/C15H21NS/c1-3-5-10-15(4-2)12-17-14-9-7-6-8-13(14)11-16-15/h6-9,11H,3-5,10,12H2,1-2H3
InChIKeyNUGGGKYEOAMJFY-UHFFFAOYSA-N
XLogP4.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-2H-1,4-benzothiazepine?
The IUPAC name of 3-butyl-3-ethyl-2H-1,4-benzothiazepine (CID 18968787) is 3-butyl-3-ethyl-2H-1,4-benzothiazepine.
What is the SMILES notation for 3-butyl-3-ethyl-2H-1,4-benzothiazepine?
The canonical SMILES for 3-butyl-3-ethyl-2H-1,4-benzothiazepine is CCCCC1(CC)CSc2ccccc2C=N1.
What is the InChIKey of 3-butyl-3-ethyl-2H-1,4-benzothiazepine?
The InChIKey is NUGGGKYEOAMJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-3-5-10-15(4-2)12-17-14-9-7-6-8-13(14)11-16-15/h6-9,11H,3-5,10,12H2,1-2H3.
What are the key properties of 3-butyl-3-ethyl-2H-1,4-benzothiazepine?
3-butyl-3-ethyl-2H-1,4-benzothiazepine has a molecular weight of 247.41 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-ethyl-2H-1,4-benzothiazepine is sourced from PubChem (CID 18968787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).