3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane

C12H16ClNS — CID 63764692

IUPAC3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESClC1CC2CCC(C1)N2Cc1ccsc1
InChIInChI=1S/C12H16ClNS/c13-10-5-11-1-2-12(6-10)14(11)7-9-3-4-15-8-9/h3-4,8,10-12H,1-2,5-7H2
InChIKeyFIGHVZUVXXBPDJ-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.48
Rot. Bonds2

About 3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane

3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane (PubChem CID 63764692) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane
PubChem CID63764692
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane
SMILESClC1CC2CCC(C1)N2Cc1ccsc1
InChIInChI=1S/C12H16ClNS/c13-10-5-11-1-2-12(6-10)14(11)7-9-3-4-15-8-9/h3-4,8,10-12H,1-2,5-7H2
InChIKeyFIGHVZUVXXBPDJ-UHFFFAOYSA-N
XLogP3.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 121183486
2-methyl-N-[(1R,2R,4R)-7-(thiophen-3-ylmethyl)-7-azabicyclo[2.2.1]heptan-2-yl]propanamide
CID 98240901
3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane
CID 55236818
2-(chloromethyl)-1-(thiophen-3-ylmethyl)pyrrolidine
CID 63387601
3-chloro-5-cyclopropyl-4-(thiophen-3-ylmethyl)-1,2,4-triazole
CID 63385744
(2S)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 67253384
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
3-bromo-1-(thiophen-3-ylmethyl)pyrrolidine
CID 80675822
N-cyclopropyl-N-(thiophen-3-ylmethyl)carbamoyl chloride
CID 79887165
1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 62916311
8-benzyl-3-phenyl-8-azabicyclo[3.2.1]octane
CID 154275315

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane (CID 63764692) is 3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane is ClC1CC2CCC(C1)N2Cc1ccsc1.
What is the InChIKey of 3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is FIGHVZUVXXBPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c13-10-5-11-1-2-12(6-10)14(11)7-9-3-4-15-8-9/h3-4,8,10-12H,1-2,5-7H2.
What are the key properties of 3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane?
3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 241.79 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 63764692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).