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

C9H10Cl2OS — CID 164892104

IUPAC2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol
SMILESCSc1cccc(C(O)C(Cl)Cl)c1
InChIInChI=1S/C9H10Cl2OS/c1-13-7-4-2-3-6(5-7)8(12)9(10)11/h2-5,8-9,12H,1H3
InChIKeyAGTKNKMCGLMJPM-UHFFFAOYSA-N
MW237.15 g/mol
LogP3.25
Rot. Bonds3

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

2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol (PubChem CID 164892104) has the molecular formula C9H10Cl2OS and a molecular weight of 237.15 g/mol. Its IUPAC name is 2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol.

Molecular Properties

Compound Name2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol
PubChem CID164892104
Molecular FormulaC9H10Cl2OS
Molecular Weight237.15 g/mol
Exact Mass235.98
IUPAC Name2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol
SMILESCSc1cccc(C(O)C(Cl)Cl)c1
InChIInChI=1S/C9H10Cl2OS/c1-13-7-4-2-3-6(5-7)8(12)9(10)11/h2-5,8-9,12H,1H3
InChIKeyAGTKNKMCGLMJPM-UHFFFAOYSA-N
XLogP3.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 53.25
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

4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol
CID 171893339
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
CID 170821473
ethyl 2,3-dihydroxy-3-(3-methylsulfanylphenyl)propanoate
CID 171865651
(1S)-1-(3-methylsulfanylphenyl)butan-1-ol
CID 97293427
(1R)-1-(3-methylsulfanylphenyl)butan-1-ol
CID 97293428
(3-bromophenyl)-(3-methylsulfanylphenyl)methanol
CID 91657590
2,2-dichloro-1-(4-fluoro-3-methylsulfanylphenyl)ethanol
CID 164892667
(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-methylsulfanylphenyl)pentan-1-ol
CID 146772991
(1S)-1-(3-methylsulfanylphenyl)ethanamine;hydrochloride
CID 168719793
3-methyl-1-(3-methylsulfanylphenyl)but-3-en-1-ol
CID 102449391
ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene
CID 155735677
1-hydroxysulfanyl-3-methylsulfanylbenzene
CID 142318506

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol?
The IUPAC name of 2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol (CID 164892104) is 2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol.
What is the SMILES notation for 2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol?
The canonical SMILES for 2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol is CSc1cccc(C(O)C(Cl)Cl)c1.
What is the InChIKey of 2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol?
The InChIKey is AGTKNKMCGLMJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2OS/c1-13-7-4-2-3-6(5-7)8(12)9(10)11/h2-5,8-9,12H,1H3.
What are the key properties of 2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol?
2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol has a molecular weight of 237.15 g/mol, XLogP of 3.25, 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-(3-methylsulfanylphenyl)ethanol is sourced from PubChem (CID 164892104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).