2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one

C9H14OS — CID 6424605

IUPAC2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one
SMILESO=C1CCSC2CCCCC12
InChIInChI=1S/C9H14OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h7,9H,1-6H2
InChIKeyZBXFFGVGFAHOAA-UHFFFAOYSA-N
MW170.28 g/mol
LogP2.25
Rot. Bonds

About 2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one

2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one (PubChem CID 6424605) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one
PubChem CID6424605
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one
SMILESO=C1CCSC2CCCCC12
InChIInChI=1S/C9H14OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h7,9H,1-6H2
InChIKeyZBXFFGVGFAHOAA-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one
CID 177395484
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
(3aR,8aR)-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-dione
CID 12696314
(4R,4aS,8aS)-4-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 101163934
2-(1,3-dithiolan-2-yl)cyclobutan-1-one
CID 134937197
(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
CID 102063189
3-(2-oxocyclohexyl)cyclohexane-1,2-dione
CID 11041975
(3aS,7aS)-5,6,7,7a-tetrahydro-3aH-1-benzothiophene-3,4-dione
CID 131859624
CID 77152194
CID 77152194
(2S)-3-oxothiolane-2-carboxylic acid
CID 70363105
(4aR,8aR)-1-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 1381987

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one (CID 6424605) is 2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one is O=C1CCSC2CCCCC12.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one?
The InChIKey is ZBXFFGVGFAHOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h7,9H,1-6H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one?
2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one has a molecular weight of 170.28 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one is sourced from PubChem (CID 6424605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).