1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol

C13H24F2OS — CID 114224697

IUPAC1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol
SMILESCC(C)(C)SCC(O)CC1CCCC(F)(F)C1
InChIInChI=1S/C13H24F2OS/c1-12(2,3)17-9-11(16)7-10-5-4-6-13(14,15)8-10/h10-11,16H,4-9H2,1-3H3
InChIKeyZIAVZAUYLKGGSB-UHFFFAOYSA-N
MW266.40 g/mol
LogP4.09
Rot. Bonds4

About 1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol

1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol (PubChem CID 114224697) has the molecular formula C13H24F2OS and a molecular weight of 266.40 g/mol. Its IUPAC name is 1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol.

Molecular Properties

Compound Name1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol
PubChem CID114224697
Molecular FormulaC13H24F2OS
Molecular Weight266.40 g/mol
Exact Mass266.15
IUPAC Name1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol
SMILESCC(C)(C)SCC(O)CC1CCCC(F)(F)C1
InChIInChI=1S/C13H24F2OS/c1-12(2,3)17-9-11(16)7-10-5-4-6-13(14,15)8-10/h10-11,16H,4-9H2,1-3H3
InChIKeyZIAVZAUYLKGGSB-UHFFFAOYSA-N
XLogP4.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(3,3-Difluorobutylsulfanylmethyl)cyclohexyl]methanol
CID 58329778
[4-(3,3,3-Trifluoropropylsulfanylmethyl)cyclohexyl]methanol
CID 67248875
(4S)-4-ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol
CID 129153599
4-Ethyl-1,1,1-trifluoro-5-methylsulfanylhexan-2-ol
CID 129154393
trans-(1R,2R)-4,4-difluoro-2-(2-sulfanylpropyl)cyclohexan-1-ol
CID 138752546
6-fluoro-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-thiochromen-4-ol
CID 145832934
2-(Methylthiomethyl)cyclohexan-1-ol
CID 126972050
1,1,1-Trifluoro-3-(3-methylcyclohexyl)sulfanylpropan-2-ol
CID 63902082
3,3,3-Trifluoro-1-(3-methylsulfonylcyclohexyl)propan-1-ol
CID 80060553
4,4,4-Trifluoro-1-(3-methylsulfonylcyclohexyl)butan-1-ol
CID 80063240
1-(4,4-Difluorocyclohexyl)-4-methylsulfonylbutan-1-ol
CID 105082591
1-(4,4-Difluorocyclohexyl)-4-ethylsulfonylbutan-1-ol
CID 105101775

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol?
The IUPAC name of 1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol (CID 114224697) is 1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol.
What is the SMILES notation for 1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol?
The canonical SMILES for 1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol is CC(C)(C)SCC(O)CC1CCCC(F)(F)C1.
What is the InChIKey of 1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol?
The InChIKey is ZIAVZAUYLKGGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2OS/c1-12(2,3)17-9-11(16)7-10-5-4-6-13(14,15)8-10/h10-11,16H,4-9H2,1-3H3.
What are the key properties of 1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol?
1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol has a molecular weight of 266.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylsulfanyl-3-(3,3-difluorocyclohexyl)propan-2-ol is sourced from PubChem (CID 114224697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).