2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol

C13H20O3S — CID 84587060

IUPAC2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol
SMILESCC(C)Cc1ccc(CS(=O)(=O)CCO)cc1
InChIInChI=1S/C13H20O3S/c1-11(2)9-12-3-5-13(6-4-12)10-17(15,16)8-7-14/h3-6,11,14H,7-10H2,1-2H3
InChIKeyOIRKZTVJIVBYIB-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.79
Rot. Bonds6

About 2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol

2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol (PubChem CID 84587060) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol.

Molecular Properties

Compound Name2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol
PubChem CID84587060
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol
SMILESCC(C)Cc1ccc(CS(=O)(=O)CCO)cc1
InChIInChI=1S/C13H20O3S/c1-11(2)9-12-3-5-13(6-4-12)10-17(15,16)8-7-14/h3-6,11,14H,7-10H2,1-2H3
InChIKeyOIRKZTVJIVBYIB-UHFFFAOYSA-N
XLogP1.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
1-(Benzylsulfonyl)-3-isopropoxy-2-propanol
CID 2842815
3-({1-[4-(Tert-butyl)phenyl]ethyl}sulfinyl)-1,2-propanediol
CID 11836235
2-(4-ethylphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9861140
2-((2-Phenylethyl)thio)ethanol
CID 19605
3-[(4-Tert-butylbenzyl)sulfinyl]-1,2-propanediol
CID 11836234
[(2-Methylpropane-2-sulfonyl)methyl]benzene
CID 242410
[(Butylsulfonyl)methyl]benzene
CID 220093
2,2-Dimethylpropyl 2-methyl-1-phenyl-1-propane sulfonate
CID 4410876
Benzyl octyl sulfone
CID 4216496
(3-Benzylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate
CID 421591
2-(1-Phenylpropylsulfonyl)ethanol
CID 71857010

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol?
The IUPAC name of 2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol (CID 84587060) is 2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol.
What is the SMILES notation for 2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol?
The canonical SMILES for 2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol is CC(C)Cc1ccc(CS(=O)(=O)CCO)cc1.
What is the InChIKey of 2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol?
The InChIKey is OIRKZTVJIVBYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3S/c1-11(2)9-12-3-5-13(6-4-12)10-17(15,16)8-7-14/h3-6,11,14H,7-10H2,1-2H3.
What are the key properties of 2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol?
2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol has a molecular weight of 256.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropyl)phenyl]methylsulfonyl]ethanol is sourced from PubChem (CID 84587060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).