ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine

C19H26S — CID 90870918

IUPACethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCC.CC.CC1Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C15H14S.2C2H6/c1-11-10-12-6-2-4-8-14(12)16-15-9-5-3-7-13(11)15;2*1-2/h2-9,11H,10H2,1H3;2*1-2H3
InChIKeyPSCXYYCBUBWGAQ-UHFFFAOYSA-N
MW286.48 g/mol
LogP6.55
Rot. Bonds

About ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine

ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 90870918) has the molecular formula C19H26S and a molecular weight of 286.48 g/mol. Its IUPAC name is ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Nameethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID90870918
Molecular FormulaC19H26S
Molecular Weight286.48 g/mol
Exact Mass286.18
IUPAC Nameethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCC.CC.CC1Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C15H14S.2C2H6/c1-11-10-12-6-2-4-8-14(12)16-15-9-5-3-7-13(11)15;2*1-2/h2-9,11H,10H2,1H3;2*1-2H3
InChIKeyPSCXYYCBUBWGAQ-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.48
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(5R)-5-chloro-5,6-dihydrobenzo[b][1]benzothiepine
CID 86310640
4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium
CID 3038760
3,5-dimethyl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonyl chloride
CID 157092054
5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine
CID 18787012
8-chloro-6-methylbicyclo[3.2.1]octa-1(8),2,4-triene
CID 54053065
1-[(5S)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperidin-1-ium
CID 6947800
N,N-dimethyl-11,12-dihydro-10H-benzo[b][1]benzothiocin-11-amine;hydrochloride
CID 19864647
ethane;(2Z)-10-methyltricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaene
CID 156719082
4,9-dimethyl-4,5,9,10-tetrahydropyrene
CID 162152036
ethane;4-methyl-3,4-dihydro-2H-thiochromene
CID 143216887
5,11-dimethyl-11,12-dihydro-6H-benzo[c][1]benzazocine
CID 170259427
(6S)-2-methyl-5,6-dihydrobenzo[b][1]benzothiepin-6-ol
CID 59925080

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine (CID 90870918) is ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine is CC.CC.CC1Cc2ccccc2Sc2ccccc21.
What is the InChIKey of ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is PSCXYYCBUBWGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14S.2C2H6/c1-11-10-12-6-2-4-8-14(12)16-15-9-5-3-7-13(11)15;2*1-2/h2-9,11H,10H2,1H3;2*1-2H3.
What are the key properties of ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine?
ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 286.48 g/mol, XLogP of 6.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 90870918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).