1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol

C12H16N2O4S2 — CID 42647575

IUPAC1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol
SMILESOC(CSCc1ccon1)C(O)CSCc1ccon1
InChIInChI=1S/C12H16N2O4S2/c15-11(7-19-5-9-1-3-17-13-9)12(16)8-20-6-10-2-4-18-14-10/h1-4,11-12,15-16H,5-8H2
InChIKeyGZMCKUJVIPGXBF-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.55
Rot. Bonds9

About 1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol

1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol (PubChem CID 42647575) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol.

Molecular Properties

Compound Name1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol
PubChem CID42647575
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol
SMILESOC(CSCc1ccon1)C(O)CSCc1ccon1
InChIInChI=1S/C12H16N2O4S2/c15-11(7-19-5-9-1-3-17-13-9)12(16)8-20-6-10-2-4-18-14-10/h1-4,11-12,15-16H,5-8H2
InChIKeyGZMCKUJVIPGXBF-UHFFFAOYSA-N
XLogP1.55
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol?
The IUPAC name of 1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol (CID 42647575) is 1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol.
What is the SMILES notation for 1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol?
The canonical SMILES for 1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol is OC(CSCc1ccon1)C(O)CSCc1ccon1.
What is the InChIKey of 1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol?
The InChIKey is GZMCKUJVIPGXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c15-11(7-19-5-9-1-3-17-13-9)12(16)8-20-6-10-2-4-18-14-10/h1-4,11-12,15-16H,5-8H2.
What are the key properties of 1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol?
1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol has a molecular weight of 316.40 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1,2-oxazol-3-ylmethylsulfanyl)butane-2,3-diol is sourced from PubChem (CID 42647575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).