1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol

C16H18O2S — CID 102940806

IUPAC1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol
SMILESCC(O)c1cccc(SCOCc2ccccc2)c1
InChIInChI=1S/C16H18O2S/c1-13(17)15-8-5-9-16(10-15)19-12-18-11-14-6-3-2-4-7-14/h2-10,13,17H,11-12H2,1H3
InChIKeyILJLSLRFFYCVPE-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.01
Rot. Bonds6

About 1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol

1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol (PubChem CID 102940806) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is 1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol
PubChem CID102940806
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol
SMILESCC(O)c1cccc(SCOCc2ccccc2)c1
InChIInChI=1S/C16H18O2S/c1-13(17)15-8-5-9-16(10-15)19-12-18-11-14-6-3-2-4-7-14/h2-10,13,17H,11-12H2,1H3
InChIKeyILJLSLRFFYCVPE-UHFFFAOYSA-N
XLogP4.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol?
The IUPAC name of 1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol (CID 102940806) is 1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol.
What is the SMILES notation for 1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol?
The canonical SMILES for 1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol is CC(O)c1cccc(SCOCc2ccccc2)c1.
What is the InChIKey of 1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol?
The InChIKey is ILJLSLRFFYCVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-13(17)15-8-5-9-16(10-15)19-12-18-11-14-6-3-2-4-7-14/h2-10,13,17H,11-12H2,1H3.
What are the key properties of 1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol?
1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol has a molecular weight of 274.38 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(phenylmethoxymethylsulfanyl)phenyl]ethanol is sourced from PubChem (CID 102940806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).