4-[bis(ethylsulfanyl)methyl]phenol

C11H16OS2 — CID 11436127

IUPAC4-[bis(ethylsulfanyl)methyl]phenol
SMILESCCSC(SCC)c1ccc(O)cc1
InChIInChI=1S/C11H16OS2/c1-3-13-11(14-4-2)9-5-7-10(12)8-6-9/h5-8,11-12H,3-4H2,1-2H3
InChIKeySGKQQFZMGICTKM-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.90
Rot. Bonds5

About 4-[bis(ethylsulfanyl)methyl]phenol

4-[bis(ethylsulfanyl)methyl]phenol (PubChem CID 11436127) has the molecular formula C11H16OS2 and a molecular weight of 228.38 g/mol. Its IUPAC name is 4-[bis(ethylsulfanyl)methyl]phenol.

Molecular Properties

Compound Name4-[bis(ethylsulfanyl)methyl]phenol
PubChem CID11436127
Molecular FormulaC11H16OS2
Molecular Weight228.38 g/mol
Exact Mass228.06
IUPAC Name4-[bis(ethylsulfanyl)methyl]phenol
SMILESCCSC(SCC)c1ccc(O)cc1
InChIInChI=1S/C11H16OS2/c1-3-13-11(14-4-2)9-5-7-10(12)8-6-9/h5-8,11-12H,3-4H2,1-2H3
InChIKeySGKQQFZMGICTKM-UHFFFAOYSA-N
XLogP3.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(ethylsulfanyl)methyl]phenol?
The IUPAC name of 4-[bis(ethylsulfanyl)methyl]phenol (CID 11436127) is 4-[bis(ethylsulfanyl)methyl]phenol.
What is the SMILES notation for 4-[bis(ethylsulfanyl)methyl]phenol?
The canonical SMILES for 4-[bis(ethylsulfanyl)methyl]phenol is CCSC(SCC)c1ccc(O)cc1.
What is the InChIKey of 4-[bis(ethylsulfanyl)methyl]phenol?
The InChIKey is SGKQQFZMGICTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS2/c1-3-13-11(14-4-2)9-5-7-10(12)8-6-9/h5-8,11-12H,3-4H2,1-2H3.
What are the key properties of 4-[bis(ethylsulfanyl)methyl]phenol?
4-[bis(ethylsulfanyl)methyl]phenol has a molecular weight of 228.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(ethylsulfanyl)methyl]phenol is sourced from PubChem (CID 11436127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).