2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol

C12H22O3S — CID 82936974

IUPAC2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol
SMILESO=S1(=O)CCC(C(CO)C2CCCCC2)C1
InChIInChI=1S/C12H22O3S/c13-8-12(10-4-2-1-3-5-10)11-6-7-16(14,15)9-11/h10-13H,1-9H2
InChIKeySRGYHFLTZIEMHD-UHFFFAOYSA-N
MW246.37 g/mol
LogP1.61
Rot. Bonds3

About 2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol

2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol (PubChem CID 82936974) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol.

Molecular Properties

Compound Name2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol
PubChem CID82936974
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol
SMILESO=S1(=O)CCC(C(CO)C2CCCCC2)C1
InChIInChI=1S/C12H22O3S/c13-8-12(10-4-2-1-3-5-10)11-6-7-16(14,15)9-11/h10-13H,1-9H2
InChIKeySRGYHFLTZIEMHD-UHFFFAOYSA-N
XLogP1.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol?
The IUPAC name of 2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol (CID 82936974) is 2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol.
What is the SMILES notation for 2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol?
The canonical SMILES for 2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol is O=S1(=O)CCC(C(CO)C2CCCCC2)C1.
What is the InChIKey of 2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol?
The InChIKey is SRGYHFLTZIEMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c13-8-12(10-4-2-1-3-5-10)11-6-7-16(14,15)9-11/h10-13H,1-9H2.
What are the key properties of 2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol?
2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol has a molecular weight of 246.37 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-(1,1-dioxothiolan-3-yl)ethanol is sourced from PubChem (CID 82936974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).