1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol

C14H22OS — CID 65135826

IUPAC1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol
SMILESCc1ccc(C(O)CSCC(C)C)cc1C
InChIInChI=1S/C14H22OS/c1-10(2)8-16-9-14(15)13-6-5-11(3)12(4)7-13/h5-7,10,14-15H,8-9H2,1-4H3
InChIKeyLNKNVNLJBWTGGZ-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.73
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol

1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol (PubChem CID 65135826) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol
PubChem CID65135826
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol
SMILESCc1ccc(C(O)CSCC(C)C)cc1C
InChIInChI=1S/C14H22OS/c1-10(2)8-16-9-14(15)13-6-5-11(3)12(4)7-13/h5-7,10,14-15H,8-9H2,1-4H3
InChIKeyLNKNVNLJBWTGGZ-UHFFFAOYSA-N
XLogP3.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylphenyl)-4-methylpentan-1-ol
CID 61100498
1-(4-aminophenyl)-2-(2-methylpropylsulfanyl)ethanol
CID 62264389
(1R)-2-chloro-1-(3,4-dimethylphenyl)ethanol
CID 83000699
4-[1-hydroxy-2-[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]sulfanylethyl]-2-methylphenol
CID 58173642
1-(3,4-dimethylphenyl)-4-methoxy-3-methylbutan-1-ol
CID 105091703
1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412803
4-(3,4-dimethylphenyl)pentane-1,2-diol
CID 83927966
(2R)-1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]propan-2-ol
CID 95610555
1-(3-chloro-4-methylphenyl)-2-(2-methylpropylsulfanyl)ethanamine
CID 107560319
1-(7-methyl-1-benzofuran-2-yl)-2-(2-methylpropylsulfanyl)ethanol
CID 114726617
1-(3,4-dimethylphenyl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
CID 66275709
1-(3,4-dimethylphenyl)hex-5-en-1-ol
CID 115804443

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol (CID 65135826) is 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol is Cc1ccc(C(O)CSCC(C)C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol?
The InChIKey is LNKNVNLJBWTGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-10(2)8-16-9-14(15)13-6-5-11(3)12(4)7-13/h5-7,10,14-15H,8-9H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol?
1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol has a molecular weight of 238.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanol is sourced from PubChem (CID 65135826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).