4-ethylsulfanylbenzene-1,2-diol

C8H10O2S — CID 56979203

IUPAC4-ethylsulfanylbenzene-1,2-diol
SMILESCCSc1ccc(O)c(O)c1
InChIInChI=1S/C8H10O2S/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3
InChIKeyOHDBXDABUQUCEX-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.21
Rot. Bonds2

About 4-ethylsulfanylbenzene-1,2-diol

4-ethylsulfanylbenzene-1,2-diol (PubChem CID 56979203) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is 4-ethylsulfanylbenzene-1,2-diol.

Molecular Properties

Compound Name4-ethylsulfanylbenzene-1,2-diol
PubChem CID56979203
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name4-ethylsulfanylbenzene-1,2-diol
SMILESCCSc1ccc(O)c(O)c1
InChIInChI=1S/C8H10O2S/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3
InChIKeyOHDBXDABUQUCEX-UHFFFAOYSA-N
XLogP2.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-ethylsulfanylphenol
CID 91875946
ethyl 4-ethylsulfanyl-2-hydroxybenzoate
CID 91876432
5-[(3,4-dihydroxyphenyl)sulfanylmethyl]benzene-1,2,3-triol
CID 15840399
ethane;4-(3-ethylsulfanylphenyl)-2-methylphenol
CID 143656907
[2,4-bis(ethylsulfanyl)phenyl]boronic acid
CID 68784295
4-ethylsulfanyl-2-iodo-1-methylbenzene
CID 91875999
1-ethylsulfanyl-4-fluorobenzene;methanol
CID 178124027
1-(6-ethylsulfanylnaphthalen-2-yl)ethanone
CID 22152811
4-(4-ethylsulfanylphenyl)-2-hydroxybenzoic acid
CID 53227307
2-chloro-4-ethylsulfanyl-1-iodobenzene
CID 67280185
1-ethyl-4-ethylsulfanyl-2-iodobenzene
CID 91876000
2-ethylsulfanylphenanthrene
CID 54274557

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanylbenzene-1,2-diol?
The IUPAC name of 4-ethylsulfanylbenzene-1,2-diol (CID 56979203) is 4-ethylsulfanylbenzene-1,2-diol.
What is the SMILES notation for 4-ethylsulfanylbenzene-1,2-diol?
The canonical SMILES for 4-ethylsulfanylbenzene-1,2-diol is CCSc1ccc(O)c(O)c1.
What is the InChIKey of 4-ethylsulfanylbenzene-1,2-diol?
The InChIKey is OHDBXDABUQUCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5,9-10H,2H2,1H3.
What are the key properties of 4-ethylsulfanylbenzene-1,2-diol?
4-ethylsulfanylbenzene-1,2-diol has a molecular weight of 170.23 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanylbenzene-1,2-diol is sourced from PubChem (CID 56979203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).