3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane

C11H12ClNS — CID 84790768

IUPAC3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane
SMILESClc1ccccc1N1CC2CC(C1)S2
InChIInChI=1S/C11H12ClNS/c12-10-3-1-2-4-11(10)13-6-8-5-9(7-13)14-8/h1-4,8-9H,5-7H2
InChIKeyYZRZOZFKRBBRRM-UHFFFAOYSA-N
MW225.74 g/mol
LogP3.03
Rot. Bonds1

About 3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane

3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane (PubChem CID 84790768) has the molecular formula C11H12ClNS and a molecular weight of 225.74 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane
PubChem CID84790768
Molecular FormulaC11H12ClNS
Molecular Weight225.74 g/mol
Exact Mass225.04
IUPAC Name3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane
SMILESClc1ccccc1N1CC2CC(C1)S2
InChIInChI=1S/C11H12ClNS/c12-10-3-1-2-4-11(10)13-6-8-5-9(7-13)14-8/h1-4,8-9H,5-7H2
InChIKeyYZRZOZFKRBBRRM-UHFFFAOYSA-N
XLogP3.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.74
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(2-chlorophenyl)piperidine-4-carbaldehyde
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(5S)-5-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-one
CID 92951788
(3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7115541
1-(2-chlorophenyl)-4-(3-chloro-4-pyridinyl)piperazine
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1-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperidine;hydrochloride
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1-(2-cyclopropylphenyl)pyrrolidine
CID 155600422

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane (CID 84790768) is 3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane is Clc1ccccc1N1CC2CC(C1)S2.
What is the InChIKey of 3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane?
The InChIKey is YZRZOZFKRBBRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNS/c12-10-3-1-2-4-11(10)13-6-8-5-9(7-13)14-8/h1-4,8-9H,5-7H2.
What are the key properties of 3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane?
3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane has a molecular weight of 225.74 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-thia-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 84790768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).