1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol

C13H16F2OS — CID 11230657

IUPAC1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol
SMILESOC1(C(F)(F)Sc2ccccc2)CCCCC1
InChIInChI=1S/C13H16F2OS/c14-13(15,12(16)9-5-2-6-10-12)17-11-7-3-1-4-8-11/h1,3-4,7-8,16H,2,5-6,9-10H2
InChIKeyUABLCIXQCJLXIO-UHFFFAOYSA-N
MW258.33 g/mol
LogP4.07
Rot. Bonds3

About 1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol

1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol (PubChem CID 11230657) has the molecular formula C13H16F2OS and a molecular weight of 258.33 g/mol. Its IUPAC name is 1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol
PubChem CID11230657
Molecular FormulaC13H16F2OS
Molecular Weight258.33 g/mol
Exact Mass258.09
IUPAC Name1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol
SMILESOC1(C(F)(F)Sc2ccccc2)CCCCC1
InChIInChI=1S/C13H16F2OS/c14-13(15,12(16)9-5-2-6-10-12)17-11-7-3-1-4-8-11/h1,3-4,7-8,16H,2,5-6,9-10H2
InChIKeyUABLCIXQCJLXIO-UHFFFAOYSA-N
XLogP4.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(Phenylthio)methyl]cyclohexanol
CID 329393
1-((Phenylsulfinyl)methyl)cyclohexanol
CID 380799
(1-Cyclohexyl-2,2-difluoroethenyl)sulfanylbenzene
CID 10956116
4-phenylsulfanyl-2-(trifluoromethyl)-4,4a-dihydro-3H-thiochromen-1-ium-2-ol
CID 135013382
(Z)-1,1,1-trifluoro-4-phenyl-3-phenylsulfanylbut-2-en-2-ol
CID 135036230
1-[(E)-2-phenylsulfanylethenyl]cyclohexan-1-ol
CID 11020834
2-Methyl-3-phenylsulfanylheptan-2-ol
CID 11160765
Cyclohexanol, 1-[1,1-bis(phenylthio)propyl]-
CID 12299362
1-(1-Phenylsulfanylethenyl)cyclopentan-1-ol
CID 15668801
cis-(1S,2S)-1-methyl-2-phenylsulfanylcyclohexan-1-ol
CID 10353521
1-[Benzenesulfonyl(difluoro)methyl]cyclooctan-1-ol
CID 11220863
1-[2-(3-Fluorophenyl)sulfonylpropan-2-yl]cyclohexan-1-ol
CID 122496687

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol?
The IUPAC name of 1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol (CID 11230657) is 1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol is OC1(C(F)(F)Sc2ccccc2)CCCCC1.
What is the InChIKey of 1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol?
The InChIKey is UABLCIXQCJLXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2OS/c14-13(15,12(16)9-5-2-6-10-12)17-11-7-3-1-4-8-11/h1,3-4,7-8,16H,2,5-6,9-10H2.
What are the key properties of 1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol?
1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol has a molecular weight of 258.33 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(phenylsulfanyl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 11230657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).