1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol

C13H18O3S — CID 117113799

IUPAC1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol
SMILESCC(O)c1ccc(C2(CS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C13H18O3S/c1-10(14)11-3-5-12(6-4-11)13(7-8-13)9-17(2,15)16/h3-6,10,14H,7-9H2,1-2H3
InChIKeyNOBPDKIWTDYYTQ-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.82
Rot. Bonds4

About 1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol

1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol (PubChem CID 117113799) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol
PubChem CID117113799
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol
SMILESCC(O)c1ccc(C2(CS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C13H18O3S/c1-10(14)11-3-5-12(6-4-11)13(7-8-13)9-17(2,15)16/h3-6,10,14H,7-9H2,1-2H3
InChIKeyNOBPDKIWTDYYTQ-UHFFFAOYSA-N
XLogP1.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol?
The IUPAC name of 1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol (CID 117113799) is 1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol.
What is the SMILES notation for 1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol?
The canonical SMILES for 1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol is CC(O)c1ccc(C2(CS(C)(=O)=O)CC2)cc1.
What is the InChIKey of 1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol?
The InChIKey is NOBPDKIWTDYYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-10(14)11-3-5-12(6-4-11)13(7-8-13)9-17(2,15)16/h3-6,10,14H,7-9H2,1-2H3.
What are the key properties of 1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol?
1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol has a molecular weight of 254.35 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]ethanol is sourced from PubChem (CID 117113799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).