6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one

C12H16O3S — CID 152592887

IUPAC6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one
SMILESCCCS(=O)(=O)C1=CCC2CCC(=O)C2=C1
InChIInChI=1S/C12H16O3S/c1-2-7-16(14,15)10-5-3-9-4-6-12(13)11(9)8-10/h5,8-9H,2-4,6-7H2,1H3
InChIKeyYVVRGZFMQBGRDO-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.00
Rot. Bonds3

About 6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one

6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one (PubChem CID 152592887) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one.

Molecular Properties

Compound Name6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one
PubChem CID152592887
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one
SMILESCCCS(=O)(=O)C1=CCC2CCC(=O)C2=C1
InChIInChI=1S/C12H16O3S/c1-2-7-16(14,15)10-5-3-9-4-6-12(13)11(9)8-10/h5,8-9H,2-4,6-7H2,1H3
InChIKeyYVVRGZFMQBGRDO-UHFFFAOYSA-N
XLogP2.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one?
The IUPAC name of 6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one (CID 152592887) is 6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one.
What is the SMILES notation for 6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one?
The canonical SMILES for 6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one is CCCS(=O)(=O)C1=CCC2CCC(=O)C2=C1.
What is the InChIKey of 6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one?
The InChIKey is YVVRGZFMQBGRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-2-7-16(14,15)10-5-3-9-4-6-12(13)11(9)8-10/h5,8-9H,2-4,6-7H2,1H3.
What are the key properties of 6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one?
6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one has a molecular weight of 240.32 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propylsulfonyl-2,3,3a,4-tetrahydroinden-1-one is sourced from PubChem (CID 152592887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).