2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide

C17H19NO2S — CID 70308009

IUPAC2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCC1CCC=C(C2=CN=Cc3ccccc3S2(=O)=O)C1
InChIInChI=1S/C17H19NO2S/c1-2-13-6-5-8-14(10-13)17-12-18-11-15-7-3-4-9-16(15)21(17,19)20/h3-4,7-9,11-13H,2,5-6,10H2,1H3
InChIKeyKRFICOABRUUBKX-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.87
Rot. Bonds2

About 2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide

2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide (PubChem CID 70308009) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide
PubChem CID70308009
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide
SMILESCCC1CCC=C(C2=CN=Cc3ccccc3S2(=O)=O)C1
InChIInChI=1S/C17H19NO2S/c1-2-13-6-5-8-14(10-13)17-12-18-11-15-7-3-4-9-16(15)21(17,19)20/h3-4,7-9,11-13H,2,5-6,10H2,1H3
InChIKeyKRFICOABRUUBKX-UHFFFAOYSA-N
XLogP3.87
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-pyridin-4-yl-1λ6,4-benzothiazepine 1,1-dioxide
CID 139696339
(3-phenylcyclohex-3-en-1-yl)methanol
CID 15185954
2-ethyl-2,3-dihydro-1-benzothiophene 1,1-dioxide
CID 44719299
N-diphenylphosphoryl-1-(3-phenylcyclohex-3-en-1-yl)methanamine
CID 24808217
(1Z,11Z)-2,14-diethyltricyclo[10.4.0.04,9]hexadeca-1,4,6,8,11-pentaene
CID 139809709
4-(1,1-dioxo-1-benzothiophen-2-yl)-N,N-diphenylaniline
CID 132564809
6-ethyl-3-phenyl-5,6,7,8-tetrahydroquinoline
CID 82116961
2-[(1R)-3-[(S)-deuterio-[dimethyl(phenyl)silyl]methyl]cyclohex-3-en-1-yl]acetic acid
CID 25239981
8-butyl-3-methyl-6,7,8,9-tetrahydro-4H-cyclohepta[d]pyrimidin-2-one
CID 123645119
3-(4-ethoxypiperidin-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 133270595
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 47005349
(1,1-dioxo-1-benzothiophen-2-yl)methanethiol
CID 117172669

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide?
The IUPAC name of 2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide (CID 70308009) is 2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide?
The canonical SMILES for 2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide is CCC1CCC=C(C2=CN=Cc3ccccc3S2(=O)=O)C1.
What is the InChIKey of 2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide?
The InChIKey is KRFICOABRUUBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-2-13-6-5-8-14(10-13)17-12-18-11-15-7-3-4-9-16(15)21(17,19)20/h3-4,7-9,11-13H,2,5-6,10H2,1H3.
What are the key properties of 2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide?
2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide has a molecular weight of 301.41 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylcyclohexen-1-yl)-1λ6,4-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 70308009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).