1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone

C9H16O2S — CID 66104302

IUPAC1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
SMILESCC(CO)CSCC(=O)C1CC1
InChIInChI=1S/C9H16O2S/c1-7(4-10)5-12-6-9(11)8-2-3-8/h7-8,10H,2-6H2,1H3
InChIKeyYTCIHFGKAOPAHL-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.33
Rot. Bonds6

About 1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone

1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone (PubChem CID 66104302) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
PubChem CID66104302
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
SMILESCC(CO)CSCC(=O)C1CC1
InChIInChI=1S/C9H16O2S/c1-7(4-10)5-12-6-9(11)8-2-3-8/h7-8,10H,2-6H2,1H3
InChIKeyYTCIHFGKAOPAHL-UHFFFAOYSA-N
XLogP1.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.33
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-hydroxy-2-methylpropyl)sulfanylethanone?
The IUPAC name of 1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone (CID 66104302) is 1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone.
What is the SMILES notation for 1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone?
The canonical SMILES for 1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone is CC(CO)CSCC(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone?
The InChIKey is YTCIHFGKAOPAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-7(4-10)5-12-6-9(11)8-2-3-8/h7-8,10H,2-6H2,1H3.
What are the key properties of 1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone?
1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone has a molecular weight of 188.29 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone is sourced from PubChem (CID 66104302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).