2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol

C17H20O3S2 — CID 110885160

IUPAC2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
SMILESCc1ccc(SCC(O)c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C17H20O3S2/c1-12-4-7-15(10-13(12)2)21-11-17(18)14-5-8-16(9-6-14)22(3,19)20/h4-10,17-18H,11H2,1-3H3
InChIKeyKTAGSPUJLQTROZ-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.53
Rot. Bonds5

About 2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol

2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol (PubChem CID 110885160) has the molecular formula C17H20O3S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
PubChem CID110885160
Molecular FormulaC17H20O3S2
Molecular Weight336.48 g/mol
Exact Mass336.09
IUPAC Name2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
SMILESCc1ccc(SCC(O)c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C17H20O3S2/c1-12-4-7-15(10-13(12)2)21-11-17(18)14-5-8-16(9-6-14)22(3,19)20/h4-10,17-18H,11H2,1-3H3
InChIKeyKTAGSPUJLQTROZ-UHFFFAOYSA-N
XLogP3.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
CID 110885157
3-(3,4-dimethylphenyl)sulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 51247309
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
2-(3,5-dimethylphenyl)-1-(4-methylsulfonylphenyl)ethanol
CID 114980373
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 90581913
1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 64628350
1-(3,4-dimethylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
CID 43480214
1,2-dimethyl-4-propylsulfanylbenzene;ethane;methanesulfonic acid
CID 144520473
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805
1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233
ethyl 2-(ethylamino)-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 63238103

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol (CID 110885160) is 2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol is Cc1ccc(SCC(O)c2ccc(S(C)(=O)=O)cc2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol?
The InChIKey is KTAGSPUJLQTROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3S2/c1-12-4-7-15(10-13(12)2)21-11-17(18)14-5-8-16(9-6-14)22(3,19)20/h4-10,17-18H,11H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol?
2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol has a molecular weight of 336.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol is sourced from PubChem (CID 110885160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).