(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol

C12H18O4S — CID 78933948

IUPAC(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
SMILESC[C@H](O)c1cccc(OCCCS(C)(=O)=O)c1
InChIInChI=1S/C12H18O4S/c1-10(13)11-5-3-6-12(9-11)16-7-4-8-17(2,14)15/h3,5-6,9-10,13H,4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyHJRIZSOJPMTLAU-JTQLQIEISA-N
MW258.34 g/mol
LogP1.55
Rot. Bonds6

About (1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol

(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol (PubChem CID 78933948) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is (1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
PubChem CID78933948
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
SMILESC[C@H](O)c1cccc(OCCCS(C)(=O)=O)c1
InChIInChI=1S/C12H18O4S/c1-10(13)11-5-3-6-12(9-11)16-7-4-8-17(2,14)15/h3,5-6,9-10,13H,4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyHJRIZSOJPMTLAU-JTQLQIEISA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-(2-tert-butylsulfonylethoxy)phenyl]ethanol
CID 106726253
(1S)-1-(3-butoxyphenyl)ethanol
CID 78933868
(1S)-1-[3-(3-fluoropropoxy)phenyl]ethanol
CID 81114457
(1R)-1-[3-(2-phenoxyethoxy)phenyl]ethanol
CID 63365536
(1R)-1-[3-(3,3-dimethylbutoxy)phenyl]ethanol
CID 63365378
1-[3-[3-(dimethylamino)propoxy]phenyl]ethanol
CID 112508038
[3-(1-hydroxyethyl)phenyl] methanesulfonate
CID 75220208
(1R)-1-[4-(2-methylsulfonylethoxy)phenyl]ethanol
CID 63364098
(1R)-1-[3-(2-propoxyethoxy)phenyl]ethanol
CID 106453772
3-[3-[(1R)-1-hydroxyethyl]phenoxy]-N-methylpropanamide
CID 63365492
N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 63191009
(1R)-1-[3-(2-thiophen-3-ylethoxy)phenyl]ethanol
CID 78956541

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol (CID 78933948) is (1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol is C[C@H](O)c1cccc(OCCCS(C)(=O)=O)c1.
What is the InChIKey of (1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol?
The InChIKey is HJRIZSOJPMTLAU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18O4S/c1-10(13)11-5-3-6-12(9-11)16-7-4-8-17(2,14)15/h3,5-6,9-10,13H,4,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol?
(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol has a molecular weight of 258.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol is sourced from PubChem (CID 78933948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).