3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol

C13H18O2S — CID 115042718

IUPAC3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol
SMILESCSCC1(c2cccc(O)c2)CCOCC1
InChIInChI=1S/C13H18O2S/c1-16-10-13(5-7-15-8-6-13)11-3-2-4-12(14)9-11/h2-4,9,14H,5-8,10H2,1H3
InChIKeyDDGAGHSGPVPCFY-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.80
Rot. Bonds3

About 3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol

3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol (PubChem CID 115042718) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol.

Molecular Properties

Compound Name3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol
PubChem CID115042718
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol
SMILESCSCC1(c2cccc(O)c2)CCOCC1
InChIInChI=1S/C13H18O2S/c1-16-10-13(5-7-15-8-6-13)11-3-2-4-12(14)9-11/h2-4,9,14H,5-8,10H2,1H3
InChIKeyDDGAGHSGPVPCFY-UHFFFAOYSA-N
XLogP2.80
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol?
The IUPAC name of 3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol (CID 115042718) is 3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol.
What is the SMILES notation for 3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol?
The canonical SMILES for 3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol is CSCC1(c2cccc(O)c2)CCOCC1.
What is the InChIKey of 3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol?
The InChIKey is DDGAGHSGPVPCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-16-10-13(5-7-15-8-6-13)11-3-2-4-12(14)9-11/h2-4,9,14H,5-8,10H2,1H3.
What are the key properties of 3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol?
3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol has a molecular weight of 238.35 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylsulfanylmethyl)oxan-4-yl]phenol is sourced from PubChem (CID 115042718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).