11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane

C20H26S — CID 165013159

IUPAC11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane
SMILESCC.CC(C)(C)C1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H20S.C2H6/c1-18(2,3)17-14-9-5-4-8-13(14)12-19-16-11-7-6-10-15(16)17;1-2/h4-11,17H,12H2,1-3H3;1-2H3
InChIKeyJZWMGKIVXRGGSQ-UHFFFAOYSA-N
MW298.50 g/mol
LogP6.50
Rot. Bonds

About 11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane

11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane (PubChem CID 165013159) has the molecular formula C20H26S and a molecular weight of 298.50 g/mol. Its IUPAC name is 11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane.

Molecular Properties

Compound Name11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane
PubChem CID165013159
Molecular FormulaC20H26S
Molecular Weight298.50 g/mol
Exact Mass298.18
IUPAC Name11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane
SMILESCC.CC(C)(C)C1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H20S.C2H6/c1-18(2,3)17-14-9-5-4-8-13(14)12-19-16-11-7-6-10-15(16)17;1-2/h4-11,17H,12H2,1-3H3;1-2H3
InChIKeyJZWMGKIVXRGGSQ-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.50
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(11R)-6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
CID 827179
(11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile
CID 827066
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine
CID 20795416
2-tert-butyl-9,9-difluorotricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 134297905
9-tert-butyl-2,3,4,9-tetrahydro-1H-thioxanthene
CID 162498933
(11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine
CID 827096
2-tert-butyltricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene;(2,2-dimethyl-1-phenylpropyl)benzene;ethane;methane
CID 160572501
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea
CID 7112992
2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
CID 7045626
2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium
CID 6947908
bis(1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-ethylurea);hydrate
CID 21153532
9-tert-butyl-2-thiatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene
CID 155104780

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane?
The IUPAC name of 11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane (CID 165013159) is 11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane.
What is the SMILES notation for 11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane?
The canonical SMILES for 11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane is CC.CC(C)(C)C1c2ccccc2CSc2ccccc21.
What is the InChIKey of 11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane?
The InChIKey is JZWMGKIVXRGGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20S.C2H6/c1-18(2,3)17-14-9-5-4-8-13(14)12-19-16-11-7-6-10-15(16)17;1-2/h4-11,17H,12H2,1-3H3;1-2H3.
What are the key properties of 11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane?
11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane has a molecular weight of 298.50 g/mol, XLogP of 6.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane is sourced from PubChem (CID 165013159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).