1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone

C9H16O2S — CID 107771448

IUPAC1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone
SMILESCC(O)C(C)SCC(=O)C1CC1
InChIInChI=1S/C9H16O2S/c1-6(10)7(2)12-5-9(11)8-3-4-8/h6-8,10H,3-5H2,1-2H3
InChIKeyIKGLHALEBTZUSY-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.47
Rot. Bonds5

About 1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone

1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone (PubChem CID 107771448) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone
PubChem CID107771448
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone
SMILESCC(O)C(C)SCC(=O)C1CC1
InChIInChI=1S/C9H16O2S/c1-6(10)7(2)12-5-9(11)8-3-4-8/h6-8,10H,3-5H2,1-2H3
InChIKeyIKGLHALEBTZUSY-UHFFFAOYSA-N
XLogP1.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone?
The IUPAC name of 1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone (CID 107771448) is 1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone is CC(O)C(C)SCC(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone?
The InChIKey is IKGLHALEBTZUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-6(10)7(2)12-5-9(11)8-3-4-8/h6-8,10H,3-5H2,1-2H3.
What are the key properties of 1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone?
1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone has a molecular weight of 188.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(3-hydroxybutan-2-ylsulfanyl)ethanone is sourced from PubChem (CID 107771448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).