2,2-difluoro-1-(4-methylphenyl)sulfanylethanol

C9H10F2OS — CID 175591763

IUPAC2,2-difluoro-1-(4-methylphenyl)sulfanylethanol
SMILESCc1ccc(SC(O)C(F)F)cc1
InChIInChI=1S/C9H10F2OS/c1-6-2-4-7(5-3-6)13-9(12)8(10)11/h2-5,8-9,12H,1H3
InChIKeyZUBGPGKEIKCKEF-UHFFFAOYSA-N
MW204.24 g/mol
LogP2.67
Rot. Bonds3

About 2,2-difluoro-1-(4-methylphenyl)sulfanylethanol

2,2-difluoro-1-(4-methylphenyl)sulfanylethanol (PubChem CID 175591763) has the molecular formula C9H10F2OS and a molecular weight of 204.24 g/mol. Its IUPAC name is 2,2-difluoro-1-(4-methylphenyl)sulfanylethanol.

Molecular Properties

Compound Name2,2-difluoro-1-(4-methylphenyl)sulfanylethanol
PubChem CID175591763
Molecular FormulaC9H10F2OS
Molecular Weight204.24 g/mol
Exact Mass204.04
IUPAC Name2,2-difluoro-1-(4-methylphenyl)sulfanylethanol
SMILESCc1ccc(SC(O)C(F)F)cc1
InChIInChI=1S/C9H10F2OS/c1-6-2-4-7(5-3-6)13-9(12)8(10)11/h2-5,8-9,12H,1H3
InChIKeyZUBGPGKEIKCKEF-UHFFFAOYSA-N
XLogP2.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)sulfanylbutan-2-ol
CID 14194463
1-(4-methylphenyl)sulfanylethane-1,2-diol
CID 71411750
bis[(4-methylphenyl)sulfanyl]methylsilane
CID 175428448
1-[(2R)-1,1-bis[(4-methylphenyl)sulfanyl]propan-2-yl]sulfanyl-4-methylbenzene
CID 10024575
1,1-difluoroethane;1,4-xylene
CID 169209229
2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol
CID 70986865
(2R)-2-hydroxy-3-(4-methylphenyl)sulfanylbutanamide
CID 131851094
2,2-difluoro-1-[4-(4-methylphenyl)phenyl]ethanol
CID 159994137
(2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol
CID 15363067
1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10088396
2-(4-methylphenyl)sulfanylpropanal
CID 10081010
(2S)-2-(4-methylphenyl)sulfanylpropanal
CID 10352285

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(4-methylphenyl)sulfanylethanol?
The IUPAC name of 2,2-difluoro-1-(4-methylphenyl)sulfanylethanol (CID 175591763) is 2,2-difluoro-1-(4-methylphenyl)sulfanylethanol.
What is the SMILES notation for 2,2-difluoro-1-(4-methylphenyl)sulfanylethanol?
The canonical SMILES for 2,2-difluoro-1-(4-methylphenyl)sulfanylethanol is Cc1ccc(SC(O)C(F)F)cc1.
What is the InChIKey of 2,2-difluoro-1-(4-methylphenyl)sulfanylethanol?
The InChIKey is ZUBGPGKEIKCKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2OS/c1-6-2-4-7(5-3-6)13-9(12)8(10)11/h2-5,8-9,12H,1H3.
What are the key properties of 2,2-difluoro-1-(4-methylphenyl)sulfanylethanol?
2,2-difluoro-1-(4-methylphenyl)sulfanylethanol has a molecular weight of 204.24 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(4-methylphenyl)sulfanylethanol is sourced from PubChem (CID 175591763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).