2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol

C10H14OS3 — CID 87569082

IUPAC2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol
SMILESCCSc1c(O)cccc1SCCS
InChIInChI=1S/C10H14OS3/c1-2-13-10-8(11)4-3-5-9(10)14-7-6-12/h3-5,11-12H,2,6-7H2,1H3
InChIKeyFXCPFFWLLFHJSD-UHFFFAOYSA-N
MW246.42 g/mol
LogP3.53
Rot. Bonds5

About 2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol

2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol (PubChem CID 87569082) has the molecular formula C10H14OS3 and a molecular weight of 246.42 g/mol. Its IUPAC name is 2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol.

Molecular Properties

Compound Name2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol
PubChem CID87569082
Molecular FormulaC10H14OS3
Molecular Weight246.42 g/mol
Exact Mass246.02
IUPAC Name2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol
SMILESCCSc1c(O)cccc1SCCS
InChIInChI=1S/C10H14OS3/c1-2-13-10-8(11)4-3-5-9(10)14-7-6-12/h3-5,11-12H,2,6-7H2,1H3
InChIKeyFXCPFFWLLFHJSD-UHFFFAOYSA-N
XLogP3.53
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol?
The IUPAC name of 2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol (CID 87569082) is 2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol.
What is the SMILES notation for 2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol?
The canonical SMILES for 2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol is CCSc1c(O)cccc1SCCS.
What is the InChIKey of 2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol?
The InChIKey is FXCPFFWLLFHJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14OS3/c1-2-13-10-8(11)4-3-5-9(10)14-7-6-12/h3-5,11-12H,2,6-7H2,1H3.
What are the key properties of 2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol?
2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol has a molecular weight of 246.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-3-(2-sulfanylethylsulfanyl)phenol is sourced from PubChem (CID 87569082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).