4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol

C14H14O2S — CID 89039452

IUPAC4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol
SMILESOc1ccc(Cc2ccc(OCS)cc2)cc1
InChIInChI=1S/C14H14O2S/c15-13-5-1-11(2-6-13)9-12-3-7-14(8-4-12)16-10-17/h1-8,15,17H,9-10H2
InChIKeyDALNRPOWWHOQFL-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.25
Rot. Bonds4

About 4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol

4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol (PubChem CID 89039452) has the molecular formula C14H14O2S and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol.

Molecular Properties

Compound Name4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol
PubChem CID89039452
Molecular FormulaC14H14O2S
Molecular Weight246.33 g/mol
Exact Mass246.07
IUPAC Name4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol
SMILESOc1ccc(Cc2ccc(OCS)cc2)cc1
InChIInChI=1S/C14H14O2S/c15-13-5-1-11(2-6-13)9-12-3-7-14(8-4-12)16-10-17/h1-8,15,17H,9-10H2
InChIKeyDALNRPOWWHOQFL-UHFFFAOYSA-N
XLogP3.25
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol?
The IUPAC name of 4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol (CID 89039452) is 4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol.
What is the SMILES notation for 4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol?
The canonical SMILES for 4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol is Oc1ccc(Cc2ccc(OCS)cc2)cc1.
What is the InChIKey of 4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol?
The InChIKey is DALNRPOWWHOQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2S/c15-13-5-1-11(2-6-13)9-12-3-7-14(8-4-12)16-10-17/h1-8,15,17H,9-10H2.
What are the key properties of 4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol?
4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol has a molecular weight of 246.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(sulfanylmethoxy)phenyl]methyl]phenol is sourced from PubChem (CID 89039452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).