2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone

C11H12ClNOS — CID 80622646

IUPAC2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone
SMILESO=C(Cc1ccncc1Cl)C1CCCS1
InChIInChI=1S/C11H12ClNOS/c12-9-7-13-4-3-8(9)6-10(14)11-2-1-5-15-11/h3-4,7,11H,1-2,5-6H2
InChIKeyNCMULFSGSGNJJL-UHFFFAOYSA-N
MW241.74 g/mol
LogP2.74
Rot. Bonds3

About 2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone

2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone (PubChem CID 80622646) has the molecular formula C11H12ClNOS and a molecular weight of 241.74 g/mol. Its IUPAC name is 2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone
PubChem CID80622646
Molecular FormulaC11H12ClNOS
Molecular Weight241.74 g/mol
Exact Mass241.03
IUPAC Name2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone
SMILESO=C(Cc1ccncc1Cl)C1CCCS1
InChIInChI=1S/C11H12ClNOS/c12-9-7-13-4-3-8(9)6-10(14)11-2-1-5-15-11/h3-4,7,11H,1-2,5-6H2
InChIKeyNCMULFSGSGNJJL-UHFFFAOYSA-N
XLogP2.74
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-4-pyridinyl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 103344884
2-(4-hydroxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80622526
4-chloro-N-(thiolan-2-ylmethyl)pyridine-3-carboxamide
CID 81233110
2-(5-bromo-2-pyridinyl)-1-(thiolan-2-yl)ethanone
CID 104799279
2-(3-chloro-4-pyridinyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]-N-methylacetamide
CID 122134810
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
2-(1-benzothiophen-3-yl)-1-(thiolan-2-yl)ethanone
CID 80621447
2-(3-chloro-4-pyridinyl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450636
2-(5-fluoro-2-methylphenyl)-1-(thiolan-2-yl)ethanone
CID 105373334
2-(furan-3-yl)-1-(thiolan-2-yl)ethanone
CID 83171419
(3-chloro-4-pyridinyl)methylcarbamic acid
CID 176952397
2-(2-bromo-5-methoxyphenyl)-1-(thiolan-2-yl)ethanone
CID 80621821

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone (CID 80622646) is 2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone is O=C(Cc1ccncc1Cl)C1CCCS1.
What is the InChIKey of 2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone?
The InChIKey is NCMULFSGSGNJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNOS/c12-9-7-13-4-3-8(9)6-10(14)11-2-1-5-15-11/h3-4,7,11H,1-2,5-6H2.
What are the key properties of 2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone?
2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone has a molecular weight of 241.74 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pyridinyl)-1-(thiolan-2-yl)ethanone is sourced from PubChem (CID 80622646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).