(1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride

C17H20ClNS2 — CID 159647694

IUPAC(1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(=C(c1cccs1)c1cccs1)C2.Cl
InChIInChI=1S/C17H19NS2.ClH/c1-18-13-6-7-14(18)11-12(10-13)17(15-4-2-8-19-15)16-5-3-9-20-16;/h2-5,8-9,13-14H,6-7,10-11H2,1H3;1H/t13-,14+;
InChIKeyJIMJUBLEVZPHAS-KAECKJJSSA-N
MW337.94 g/mol
LogP5.29
Rot. Bonds2

About (1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride

(1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 159647694) has the molecular formula C17H20ClNS2 and a molecular weight of 337.94 g/mol. Its IUPAC name is (1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

Compound Name(1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
PubChem CID159647694
Molecular FormulaC17H20ClNS2
Molecular Weight337.94 g/mol
Exact Mass337.07
IUPAC Name(1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
SMILESCN1[C@@H]2CC[C@H]1CC(=C(c1cccs1)c1cccs1)C2.Cl
InChIInChI=1S/C17H19NS2.ClH/c1-18-13-6-7-14(18)11-12(10-13)17(15-4-2-8-19-15)16-5-3-9-20-16;/h2-5,8-9,13-14H,6-7,10-11H2,1H3;1H/t13-,14+;
InChIKeyJIMJUBLEVZPHAS-KAECKJJSSA-N
XLogP5.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.94
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride with MolForge

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Related Compounds

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CID 5484
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1-(1-Methyl-3,3-di-2-thienyl-2-propen-1-yl)piperidine
CID 3041503
(1S,5R)-3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane bromide
CID 11223597
Tiquizium
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(9aR)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium
CID 9822821
3-Buten-2-amine, N,N-diethyl-4,4-di-2-thienyl-, hydrochloride (1:1)
CID 8585
2-Thiophenepropanamine, N,N-diethyl-alpha-methyl-gamma-2-thienyl-, hydrochloride
CID 113823
2-Thiophenepropanamine, N,N,alpha-trimethyl-gamma-2-thienyl-, hydrochloride
CID 113825
2-Thiophenepropanamine, N-ethyl-N,alpha-dimethyl-gamma-2-thienyl-, hydrochloride
CID 113827

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The IUPAC name of (1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (CID 159647694) is (1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.
What is the SMILES notation for (1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The canonical SMILES for (1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is CN1[C@@H]2CC[C@H]1CC(=C(c1cccs1)c1cccs1)C2.Cl.
What is the InChIKey of (1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
The InChIKey is JIMJUBLEVZPHAS-KAECKJJSSA-N. The full InChI is InChI=1S/C17H19NS2.ClH/c1-18-13-6-7-14(18)11-12(10-13)17(15-4-2-8-19-15)16-5-3-9-20-16;/h2-5,8-9,13-14H,6-7,10-11H2,1H3;1H/t13-,14+;.
What are the key properties of (1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?
(1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 337.94 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(dithiophen-2-ylmethylidene)-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 159647694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).