2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol

C12H20F2O2S — CID 114224711

IUPAC2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol
SMILESOC(CC1CCCC(F)(F)C1)C1CSCCO1
InChIInChI=1S/C12H20F2O2S/c13-12(14)3-1-2-9(7-12)6-10(15)11-8-17-5-4-16-11/h9-11,15H,1-8H2
InChIKeySJTFGRRGDUYUJR-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.69
Rot. Bonds3

About 2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol

2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol (PubChem CID 114224711) has the molecular formula C12H20F2O2S and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol
PubChem CID114224711
Molecular FormulaC12H20F2O2S
Molecular Weight266.35 g/mol
Exact Mass266.12
IUPAC Name2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol
SMILESOC(CC1CCCC(F)(F)C1)C1CSCCO1
InChIInChI=1S/C12H20F2O2S/c13-12(14)3-1-2-9(7-12)6-10(15)11-8-17-5-4-16-11/h9-11,15H,1-8H2
InChIKeySJTFGRRGDUYUJR-UHFFFAOYSA-N
XLogP2.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol (CID 114224711) is 2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol is OC(CC1CCCC(F)(F)C1)C1CSCCO1.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol?
The InChIKey is SJTFGRRGDUYUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O2S/c13-12(14)3-1-2-9(7-12)6-10(15)11-8-17-5-4-16-11/h9-11,15H,1-8H2.
What are the key properties of 2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol?
2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol has a molecular weight of 266.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-1-(1,4-oxathian-2-yl)ethanol is sourced from PubChem (CID 114224711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).