2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol

C13H22F2OS2 — CID 114224720

IUPAC2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
SMILESCC1SCCSC1C(O)CC1CCCC(F)(F)C1
InChIInChI=1S/C13H22F2OS2/c1-9-12(18-6-5-17-9)11(16)7-10-3-2-4-13(14,15)8-10/h9-12,16H,2-8H2,1H3
InChIKeyCOYOEXCBVKXGQB-UHFFFAOYSA-N
MW296.45 g/mol
LogP3.80
Rot. Bonds3

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

2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol (PubChem CID 114224720) has the molecular formula C13H22F2OS2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
PubChem CID114224720
Molecular FormulaC13H22F2OS2
Molecular Weight296.45 g/mol
Exact Mass296.11
IUPAC Name2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol
SMILESCC1SCCSC1C(O)CC1CCCC(F)(F)C1
InChIInChI=1S/C13H22F2OS2/c1-9-12(18-6-5-17-9)11(16)7-10-3-2-4-13(14,15)8-10/h9-12,16H,2-8H2,1H3
InChIKeyCOYOEXCBVKXGQB-UHFFFAOYSA-N
XLogP3.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol
CID 145832934
Cyclohexyl(1,3-dithian-2-yl)methanol
CID 12556860
cis-(1R,2S)-2-(1,3-dithian-2-ylmethyl)cyclohexan-1-ol
CID 135038715
5,5,5-Trifluoro-1-(thian-4-yl)pentan-2-ol
CID 105104596
6,6,6-Trifluoro-1-(thian-4-yl)hexan-2-ol
CID 105120557
3-Fluoro-4-(thian-3-yl)butan-2-ol
CID 105446587
3-Fluoro-4-(thian-4-yl)butan-2-ol
CID 105446588
1,1-Difluoro-1-(thian-3-yl)propan-2-ol
CID 105450117
3,3-Difluoro-4-(thian-3-yl)butan-2-ol
CID 105464340
3,3-Difluoro-4-(thian-4-yl)butan-2-ol
CID 105464341
1-Tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol
CID 114224697
1-(3,3-Difluorocyclohexyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 114224698

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol (CID 114224720) is 2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol is CC1SCCSC1C(O)CC1CCCC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol?
The InChIKey is COYOEXCBVKXGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2OS2/c1-9-12(18-6-5-17-9)11(16)7-10-3-2-4-13(14,15)8-10/h9-12,16H,2-8H2,1H3.
What are the key properties of 2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol?
2-(3,3-difluorocyclohexyl)-1-(3-methyl-1,4-dithian-2-yl)ethanol has a molecular weight of 296.45 g/mol, XLogP of 3.80, 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-(3-methyl-1,4-dithian-2-yl)ethanol is sourced from PubChem (CID 114224720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).