3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one

C14H15NOS — CID 10966784

IUPAC3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one
SMILESO=C1CC(Sc2ccccn2)C2=C1CCCC2
InChIInChI=1S/C14H15NOS/c16-12-9-13(11-6-2-1-5-10(11)12)17-14-7-3-4-8-15-14/h3-4,7-8,13H,1-2,5-6,9H2
InChIKeyHMLVGLPWGGLTRY-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.39
Rot. Bonds2

About 3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one

3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one (PubChem CID 10966784) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one.

Molecular Properties

Compound Name3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one
PubChem CID10966784
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one
SMILESO=C1CC(Sc2ccccn2)C2=C1CCCC2
InChIInChI=1S/C14H15NOS/c16-12-9-13(11-6-2-1-5-10(11)12)17-14-7-3-4-8-15-14/h3-4,7-8,13H,1-2,5-6,9H2
InChIKeyHMLVGLPWGGLTRY-UHFFFAOYSA-N
XLogP3.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

4-methyl-3-pyridin-2-ylsulfanylcyclohexan-1-one
CID 165497200
1-phenyl-1,2,4,5,6,7,8,9-octahydrocyclopenta[8]annulen-3-one
CID 24975573
(3R)-1-(4-fluorophenyl)-3-pyridin-2-ylsulfanylpyrrolidine-2,5-dione
CID 702871
(3S)-1-(4-bromophenyl)-3-pyridin-2-ylsulfanylpyrrolidine-2,5-dione
CID 980659
1-(3,4-difluorophenyl)-3-pyridin-2-ylsulfanylpyrrolidine-2,5-dione
CID 17035942
2-pyridin-2-ylsulfanylcyclohexan-1-ol
CID 13434052
(3S)-1-(2,3-dichlorophenyl)-3-pyridin-2-ylsulfanylpyrrolidine-2,5-dione
CID 1167706
4-pyridin-2-ylsulfanylpyrrolidin-3-ol
CID 63703170
3-pyridin-2-ylsulfanylthiane 1,1-dioxide
CID 11687384
(NZ)-N-[(4E,8E,12S)-12-pyridin-2-ylsulfanylcyclododeca-4,8-dien-1-ylidene]hydroxylamine
CID 40528032
(4S,5R)-1-benzyl-4-phenylmethoxy-5-pyridin-2-ylsulfanylpyrrolidin-2-one
CID 71600742
2-pyrimidin-4-ylsulfanylcyclohexan-1-one
CID 63697298

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one?
The IUPAC name of 3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one (CID 10966784) is 3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one.
What is the SMILES notation for 3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one?
The canonical SMILES for 3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one is O=C1CC(Sc2ccccn2)C2=C1CCCC2.
What is the InChIKey of 3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one?
The InChIKey is HMLVGLPWGGLTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NOS/c16-12-9-13(11-6-2-1-5-10(11)12)17-14-7-3-4-8-15-14/h3-4,7-8,13H,1-2,5-6,9H2.
What are the key properties of 3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one?
3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one has a molecular weight of 245.35 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-ylsulfanyl-2,3,4,5,6,7-hexahydroinden-1-one is sourced from PubChem (CID 10966784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).