1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol

C9H18F2OS — CID 123295691

IUPAC1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol
SMILESCCC(CCC(C)(O)C(F)F)SC
InChIInChI=1S/C9H18F2OS/c1-4-7(13-3)5-6-9(2,12)8(10)11/h7-8,12H,4-6H2,1-3H3
InChIKeyDYKCOFIFZGODBC-UHFFFAOYSA-N
MW212.30 g/mol
LogP2.92
Rot. Bonds6

About 1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol

1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol (PubChem CID 123295691) has the molecular formula C9H18F2OS and a molecular weight of 212.30 g/mol. Its IUPAC name is 1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol
PubChem CID123295691
Molecular FormulaC9H18F2OS
Molecular Weight212.30 g/mol
Exact Mass212.10
IUPAC Name1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol
SMILESCCC(CCC(C)(O)C(F)F)SC
InChIInChI=1S/C9H18F2OS/c1-4-7(13-3)5-6-9(2,12)8(10)11/h7-8,12H,4-6H2,1-3H3
InChIKeyDYKCOFIFZGODBC-UHFFFAOYSA-N
XLogP2.92
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-difluoro-2,5-dimethylhexan-2-ol
CID 80605590
1,1,4,4-tetrafluoro-2,5-dimethylhexane-2,5-diol
CID 91595420
2,3,6-trimethyloctan-3-ol
CID 122367206
1,1-difluoro-2,4-dimethylpentan-2-ol
CID 80605708
4-methylsulfanylhexan-2-one
CID 87313062
N-ethyl-N-methyl-2-methylsulfanylbutan-1-amine
CID 142151631
(3R,9S)-6,6-dimethylundecane-3,9-diol
CID 89346944
3,4-dimethylnonane-3,7-diol
CID 175238278
4-methylsulfanylhex-1-yne
CID 91601783
4-[4-(difluoromethoxy)phenyl]-1,1-difluoro-2-methylbutan-2-ol
CID 80605943
2,2-dimethyl-3-methylsulfanylpentane
CID 123924936
tetradecane-3,6,9,12-tetrol
CID 57081340

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol?
The IUPAC name of 1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol (CID 123295691) is 1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol.
What is the SMILES notation for 1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol?
The canonical SMILES for 1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol is CCC(CCC(C)(O)C(F)F)SC.
What is the InChIKey of 1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol?
The InChIKey is DYKCOFIFZGODBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2OS/c1-4-7(13-3)5-6-9(2,12)8(10)11/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol?
1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol has a molecular weight of 212.30 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-methyl-5-methylsulfanylheptan-2-ol is sourced from PubChem (CID 123295691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).