1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol

C12H14N2O2S — CID 171874293

IUPAC1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1cnc2ccccc2n1
InChIInChI=1S/C12H14N2O2S/c15-11(5-6-17)12(16)10-7-13-8-3-1-2-4-9(8)14-10/h1-4,7,11-12,15-17H,5-6H2
InChIKeyXZEHXQVSJLQPTL-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.34
Rot. Bonds4

About 1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol

1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol (PubChem CID 171874293) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol
PubChem CID171874293
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol
SMILESOC(CCS)C(O)c1cnc2ccccc2n1
InChIInChI=1S/C12H14N2O2S/c15-11(5-6-17)12(16)10-7-13-8-3-1-2-4-9(8)14-10/h1-4,7,11-12,15-17H,5-6H2
InChIKeyXZEHXQVSJLQPTL-UHFFFAOYSA-N
XLogP1.34
TPSA66.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol (CID 171874293) is 1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol is OC(CCS)C(O)c1cnc2ccccc2n1.
What is the InChIKey of 1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol?
The InChIKey is XZEHXQVSJLQPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-11(5-6-17)12(16)10-7-13-8-3-1-2-4-9(8)14-10/h1-4,7,11-12,15-17H,5-6H2.
What are the key properties of 1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol?
1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol has a molecular weight of 250.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinoxalin-2-yl-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).