2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium

C18H22NS2+ — CID 6947908

IUPAC2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium
SMILESC[NH+](C)CCS[C@@H]1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H21NS2/c1-19(2)11-12-20-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18/h3-10,18H,11-13H2,1-2H3/p+1/t18-/m1/s1
InChIKeyURTZTFXEBYPGOC-GOSISDBHSA-O
MW316.51 g/mol
LogP3.26
Rot. Bonds4

About 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium

2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium (PubChem CID 6947908) has the molecular formula C18H22NS2+ and a molecular weight of 316.51 g/mol. Its IUPAC name is 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium
PubChem CID6947908
Molecular FormulaC18H22NS2+
Molecular Weight316.51 g/mol
Exact Mass316.12
IUPAC Name2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium
SMILESC[NH+](C)CCS[C@@H]1c2ccccc2CSc2ccccc21
InChIInChI=1S/C18H21NS2/c1-19(2)11-12-20-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18/h3-10,18H,11-13H2,1-2H3/p+1/t18-/m1/s1
InChIKeyURTZTFXEBYPGOC-GOSISDBHSA-O
XLogP3.26
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane
CID 165013159
(11R)-6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
CID 827179
(11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile
CID 827066
(11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine
CID 827096
2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]amino]acetic acid
CID 826748
2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
CID 7045626
1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-ethylpiperazine
CID 20795416
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 3088239
1-[1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)azetidin-3-yl]-N-methylmethanamine
CID 70621906
2-[2-[6,11-dihydrobenzo[c][1]benzothiepin-11-yl(methyl)amino]ethyl]isoindole-1,3-dione
CID 50852425
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-3-ethylurea
CID 7112992
6,11-dihydrobenzo[c][1]benzothiepin-11-yl-[4-[(dimethylamino)methyl]phenyl]methanol
CID 14594838

Frequently Asked Questions

What is the IUPAC name of 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium?
The IUPAC name of 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium (CID 6947908) is 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium is C[NH+](C)CCS[C@@H]1c2ccccc2CSc2ccccc21.
What is the InChIKey of 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium?
The InChIKey is URTZTFXEBYPGOC-GOSISDBHSA-O. The full InChI is InChI=1S/C18H21NS2/c1-19(2)11-12-20-18-15-8-4-3-7-14(15)13-21-17-10-6-5-9-16(17)18/h3-10,18H,11-13H2,1-2H3/p+1/t18-/m1/s1.
What are the key properties of 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium?
2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium has a molecular weight of 316.51 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium is sourced from PubChem (CID 6947908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).