2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol

C18H22O2S — CID 81140967

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol
SMILESCOc1cccc(C(O)CSCc2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H22O2S/c1-13-7-14(2)9-15(8-13)11-21-12-18(19)16-5-4-6-17(10-16)20-3/h4-10,18-19H,11-12H2,1-3H3
InChIKeyOCMXFVHTCQNQNG-UHFFFAOYSA-N
MW302.44 g/mol
LogP4.28
Rot. Bonds6

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol

2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol (PubChem CID 81140967) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol
PubChem CID81140967
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol
SMILESCOc1cccc(C(O)CSCc2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H22O2S/c1-13-7-14(2)9-15(8-13)11-21-12-18(19)16-5-4-6-17(10-16)20-3/h4-10,18-19H,11-12H2,1-3H3
InChIKeyOCMXFVHTCQNQNG-UHFFFAOYSA-N
XLogP4.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]sulfanylpropane-1,2-diol
CID 81135235
2-(2-amino-5-methylphenyl)sulfanyl-1-(3-methoxyphenyl)ethanol
CID 81134479
1-(3-methoxyphenyl)-3,3-dimethylbutan-1-ol
CID 63892362
2-[3-(hydroxymethyl)phenyl]sulfanyl-1-(3-methoxyphenyl)ethanol
CID 81134166
(1R)-2-(3,5-dimethylphenyl)-1-(3-methoxyphenyl)ethanamine
CID 93461868
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
2-(3-bromo-5-methylanilino)-1-(3-methoxyphenyl)ethanol
CID 107583297
1-[3-(difluoromethoxy)phenyl]-2-(3,5-dimethylphenyl)ethanol
CID 114980286
2-(3,4-difluorophenyl)sulfanyl-1-(3-methoxyphenyl)ethanol
CID 112725157
1-(3-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 113221262
(4R)-4-hydroxy-4-(3-methoxyphenyl)butan-2-one
CID 101411477
1-(3-methoxyphenyl)pentane-1,4-diol
CID 81134047

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol (CID 81140967) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol is COc1cccc(C(O)CSCc2cc(C)cc(C)c2)c1.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol?
The InChIKey is OCMXFVHTCQNQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O2S/c1-13-7-14(2)9-15(8-13)11-21-12-18(19)16-5-4-6-17(10-16)20-3/h4-10,18-19H,11-12H2,1-3H3.
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol?
2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol has a molecular weight of 302.44 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]-1-(3-methoxyphenyl)ethanol is sourced from PubChem (CID 81140967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).