3-hydroxysulfanylbenzene-1,2-diol

C6H6O3S — CID 18938552

IUPAC3-hydroxysulfanylbenzene-1,2-diol
SMILESOSc1cccc(O)c1O
InChIInChI=1S/C6H6O3S/c7-4-2-1-3-5(10-9)6(4)8/h1-3,7-9H
InChIKeyKXTHSOBFEFDHFS-UHFFFAOYSA-N
MW158.18 g/mol
LogP1.66
Rot. Bonds1

About 3-hydroxysulfanylbenzene-1,2-diol

3-hydroxysulfanylbenzene-1,2-diol (PubChem CID 18938552) has the molecular formula C6H6O3S and a molecular weight of 158.18 g/mol. Its IUPAC name is 3-hydroxysulfanylbenzene-1,2-diol.

Molecular Properties

Compound Name3-hydroxysulfanylbenzene-1,2-diol
PubChem CID18938552
Molecular FormulaC6H6O3S
Molecular Weight158.18 g/mol
Exact Mass158.00
IUPAC Name3-hydroxysulfanylbenzene-1,2-diol
SMILESOSc1cccc(O)c1O
InChIInChI=1S/C6H6O3S/c7-4-2-1-3-5(10-9)6(4)8/h1-3,7-9H
InChIKeyKXTHSOBFEFDHFS-UHFFFAOYSA-N
XLogP1.66
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxysulfanylbenzene-1,2-diol?
The IUPAC name of 3-hydroxysulfanylbenzene-1,2-diol (CID 18938552) is 3-hydroxysulfanylbenzene-1,2-diol.
What is the SMILES notation for 3-hydroxysulfanylbenzene-1,2-diol?
The canonical SMILES for 3-hydroxysulfanylbenzene-1,2-diol is OSc1cccc(O)c1O.
What is the InChIKey of 3-hydroxysulfanylbenzene-1,2-diol?
The InChIKey is KXTHSOBFEFDHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S/c7-4-2-1-3-5(10-9)6(4)8/h1-3,7-9H.
What are the key properties of 3-hydroxysulfanylbenzene-1,2-diol?
3-hydroxysulfanylbenzene-1,2-diol has a molecular weight of 158.18 g/mol, XLogP of 1.66, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxysulfanylbenzene-1,2-diol is sourced from PubChem (CID 18938552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).