2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol

C9H9Cl2FOS — CID 164892667

IUPAC2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol
SMILESCSc1cc(C(O)C(Cl)Cl)ccc1F
InChIInChI=1S/C9H9Cl2FOS/c1-14-7-4-5(2-3-6(7)12)8(13)9(10)11/h2-4,8-9,13H,1H3
InChIKeyMLURSVNTDLUAIQ-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.38
Rot. Bonds3

About 2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol

2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol (PubChem CID 164892667) has the molecular formula C9H9Cl2FOS and a molecular weight of 255.14 g/mol. Its IUPAC name is 2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol.

Molecular Properties

Compound Name2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol
PubChem CID164892667
Molecular FormulaC9H9Cl2FOS
Molecular Weight255.14 g/mol
Exact Mass253.97
IUPAC Name2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol
SMILESCSc1cc(C(O)C(Cl)Cl)ccc1F
InChIInChI=1S/C9H9Cl2FOS/c1-14-7-4-5(2-3-6(7)12)8(13)9(10)11/h2-4,8-9,13H,1H3
InChIKeyMLURSVNTDLUAIQ-UHFFFAOYSA-N
XLogP3.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-1-(4-fluoro-3-methoxyphenyl)ethanol
CID 164892453
1-(4-bromo-3-fluorophenyl)-2,2-dichloroethanol
CID 164892190
(1S)-2,2-dichloro-1-(4-chlorophenyl)ethanol
CID 129405029
2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol
CID 164892104
2-chloro-1-(3,4-difluorophenyl)propan-1-ol
CID 116863660
1-(4-butoxy-3-fluorophenyl)-2,2-dichloroethanol
CID 164893100
lithium 4-fluoro-3-methylsulfanylbenzoate
CID 23704329
2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305140
2,2-dichloro-1-(6-methoxynaphthalen-2-yl)ethanol
CID 164892254
(3R,4S)-4-(3-chloro-4-fluorophenyl)-3,4-dihydroxybutan-2-one
CID 101434989
(1S)-1-(3,4-difluorophenyl)-2,2-dimethoxyethanol
CID 97030750
1-(3-fluoro-4-methylphenyl)-2,3-dimethylbutan-1-ol
CID 107130631

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol?
The IUPAC name of 2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol (CID 164892667) is 2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol.
What is the SMILES notation for 2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol?
The canonical SMILES for 2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol is CSc1cc(C(O)C(Cl)Cl)ccc1F.
What is the InChIKey of 2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol?
The InChIKey is MLURSVNTDLUAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2FOS/c1-14-7-4-5(2-3-6(7)12)8(13)9(10)11/h2-4,8-9,13H,1H3.
What are the key properties of 2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol?
2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol has a molecular weight of 255.14 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol is sourced from PubChem (CID 164892667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).