3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one

C10H14OS — CID 86187073

IUPAC3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCSC1=C2CCCCC2CC1=O
InChIInChI=1S/C10H14OS/c1-12-10-8-5-3-2-4-7(8)6-9(10)11/h7H,2-6H2,1H3
InChIKeyPNKHMIQTIUXQLT-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.77
Rot. Bonds1

About 3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one

3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 86187073) has the molecular formula C10H14OS and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID86187073
Molecular FormulaC10H14OS
Molecular Weight182.29 g/mol
Exact Mass182.08
IUPAC Name3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESCSC1=C2CCCCC2CC1=O
InChIInChI=1S/C10H14OS/c1-12-10-8-5-3-2-4-7(8)6-9(10)11/h7H,2-6H2,1H3
InChIKeyPNKHMIQTIUXQLT-UHFFFAOYSA-N
XLogP2.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of 3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one (CID 86187073) is 3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for 3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for 3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one is CSC1=C2CCCCC2CC1=O.
What is the InChIKey of 3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is PNKHMIQTIUXQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS/c1-12-10-8-5-3-2-4-7(8)6-9(10)11/h7H,2-6H2,1H3.
What are the key properties of 3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one?
3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 182.29 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 86187073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).