3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane

C14H20ClNS — CID 55236818

IUPAC3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCCc1ccc(CN2C3CCC2CC(Cl)C3)s1
InChIInChI=1S/C14H20ClNS/c1-2-13-5-6-14(17-13)9-16-11-3-4-12(16)8-10(15)7-11/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyIAMGBKCTQYTBAB-UHFFFAOYSA-N
MW269.84 g/mol
LogP4.04
Rot. Bonds3

About 3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane

3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane (PubChem CID 55236818) has the molecular formula C14H20ClNS and a molecular weight of 269.84 g/mol. Its IUPAC name is 3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane
PubChem CID55236818
Molecular FormulaC14H20ClNS
Molecular Weight269.84 g/mol
Exact Mass269.10
IUPAC Name3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane
SMILESCCc1ccc(CN2C3CCC2CC(Cl)C3)s1
InChIInChI=1S/C14H20ClNS/c1-2-13-5-6-14(17-13)9-16-11-3-4-12(16)8-10(15)7-11/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyIAMGBKCTQYTBAB-UHFFFAOYSA-N
XLogP4.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.84
LogP ≤ 54.04
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

8-[(5-chlorothiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61232916
3-chloro-8-(thiophen-3-ylmethyl)-8-azabicyclo[3.2.1]octane
CID 63764692
2,5-diethylthiophene
CID 521294
ethyl (1R,2R,4S)-2-ethyl-7-[(5-ethylthiophen-2-yl)methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146039112
N-[(5-ethylthiophen-2-yl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 107093556
2-(2-chloroethyl)-1-[(5-ethylthiophen-2-yl)methyl]piperidine
CID 63386907
1-[(5-ethylthiophen-2-yl)methyl]pyrrole
CID 63810482
1-[(5-ethylthiophen-2-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784714
2-(4-cyclopropylpiperazin-1-yl)-1-(5-ethylthiophen-2-yl)ethanone
CID 61445237
2-[(5-ethylthiophen-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 113399482
2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 106009057
3-cyclopropyl-1-[(5-ethylthiophen-2-yl)methyl]-1,4-diazepane-2,5-dione
CID 64883838

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane (CID 55236818) is 3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane is CCc1ccc(CN2C3CCC2CC(Cl)C3)s1.
What is the InChIKey of 3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is IAMGBKCTQYTBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS/c1-2-13-5-6-14(17-13)9-16-11-3-4-12(16)8-10(15)7-11/h5-6,10-12H,2-4,7-9H2,1H3.
What are the key properties of 3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane?
3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 269.84 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[(5-ethylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 55236818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).