3-propylsulfinylcyclohexan-1-one

C9H16O2S — CID 64725064

IUPAC3-propylsulfinylcyclohexan-1-one
SMILESCCCS(=O)C1CCCC(=O)C1
InChIInChI=1S/C9H16O2S/c1-2-6-12(11)9-5-3-4-8(10)7-9/h9H,2-7H2,1H3
InChIKeyPTBAKKMHMXVFHZ-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.66
Rot. Bonds3

About 3-propylsulfinylcyclohexan-1-one

3-propylsulfinylcyclohexan-1-one (PubChem CID 64725064) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 3-propylsulfinylcyclohexan-1-one.

Molecular Properties

Compound Name3-propylsulfinylcyclohexan-1-one
PubChem CID64725064
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name3-propylsulfinylcyclohexan-1-one
SMILESCCCS(=O)C1CCCC(=O)C1
InChIInChI=1S/C9H16O2S/c1-2-6-12(11)9-5-3-4-8(10)7-9/h9H,2-7H2,1H3
InChIKeyPTBAKKMHMXVFHZ-UHFFFAOYSA-N
XLogP1.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propylsulfinylcyclohexan-1-one?
The IUPAC name of 3-propylsulfinylcyclohexan-1-one (CID 64725064) is 3-propylsulfinylcyclohexan-1-one.
What is the SMILES notation for 3-propylsulfinylcyclohexan-1-one?
The canonical SMILES for 3-propylsulfinylcyclohexan-1-one is CCCS(=O)C1CCCC(=O)C1.
What is the InChIKey of 3-propylsulfinylcyclohexan-1-one?
The InChIKey is PTBAKKMHMXVFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-6-12(11)9-5-3-4-8(10)7-9/h9H,2-7H2,1H3.
What are the key properties of 3-propylsulfinylcyclohexan-1-one?
3-propylsulfinylcyclohexan-1-one has a molecular weight of 188.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylsulfinylcyclohexan-1-one is sourced from PubChem (CID 64725064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).