3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol

C19H20O4S2 — CID 87495336

IUPAC3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(SCCc2ccco2)c1SCCc1ccco1
InChIInChI=1S/C19H20O4S2/c1-13-12-16(20)17(21)19(25-11-7-15-5-3-9-23-15)18(13)24-10-6-14-4-2-8-22-14/h2-5,8-9,12,20-21H,6-7,10-11H2,1H3
InChIKeyJOBOXHVAFYRQJJ-UHFFFAOYSA-N
MW376.50 g/mol
LogP5.26
Rot. Bonds8

About 3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol

3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol (PubChem CID 87495336) has the molecular formula C19H20O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol.

Molecular Properties

Compound Name3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol
PubChem CID87495336
Molecular FormulaC19H20O4S2
Molecular Weight376.50 g/mol
Exact Mass376.08
IUPAC Name3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol
SMILESCc1cc(O)c(O)c(SCCc2ccco2)c1SCCc1ccco1
InChIInChI=1S/C19H20O4S2/c1-13-12-16(20)17(21)19(25-11-7-15-5-3-9-23-15)18(13)24-10-6-14-4-2-8-22-14/h2-5,8-9,12,20-21H,6-7,10-11H2,1H3
InChIKeyJOBOXHVAFYRQJJ-UHFFFAOYSA-N
XLogP5.26
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol?
The IUPAC name of 3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol (CID 87495336) is 3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol.
What is the SMILES notation for 3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol?
The canonical SMILES for 3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol is Cc1cc(O)c(O)c(SCCc2ccco2)c1SCCc1ccco1.
What is the InChIKey of 3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol?
The InChIKey is JOBOXHVAFYRQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4S2/c1-13-12-16(20)17(21)19(25-11-7-15-5-3-9-23-15)18(13)24-10-6-14-4-2-8-22-14/h2-5,8-9,12,20-21H,6-7,10-11H2,1H3.
What are the key properties of 3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol?
3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol has a molecular weight of 376.50 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[2-(furan-2-yl)ethylsulfanyl]-5-methylbenzene-1,2-diol is sourced from PubChem (CID 87495336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).