O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate

C13H24O4S2 — CID 54537853

IUPACO-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate
SMILESCCCC(=S)OCC(CO)(CO)COC(=S)CCC
InChIInChI=1S/C13H24O4S2/c1-3-5-11(18)16-9-13(7-14,8-15)10-17-12(19)6-4-2/h14-15H,3-10H2,1-2H3
InChIKeyZBBCPUVSODUHCU-UHFFFAOYSA-N
MW308.47 g/mol
LogP2.25
Rot. Bonds10

About O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate

O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate (PubChem CID 54537853) has the molecular formula C13H24O4S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate.

Molecular Properties

Compound NameO-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate
PubChem CID54537853
Molecular FormulaC13H24O4S2
Molecular Weight308.47 g/mol
Exact Mass308.11
IUPAC NameO-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate
SMILESCCCC(=S)OCC(CO)(CO)COC(=S)CCC
InChIInChI=1S/C13H24O4S2/c1-3-5-11(18)16-9-13(7-14,8-15)10-17-12(19)6-4-2/h14-15H,3-10H2,1-2H3
InChIKeyZBBCPUVSODUHCU-UHFFFAOYSA-N
XLogP2.25
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate?
The IUPAC name of O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate (CID 54537853) is O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate.
What is the SMILES notation for O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate?
The canonical SMILES for O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate is CCCC(=S)OCC(CO)(CO)COC(=S)CCC.
What is the InChIKey of O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate?
The InChIKey is ZBBCPUVSODUHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S2/c1-3-5-11(18)16-9-13(7-14,8-15)10-17-12(19)6-4-2/h14-15H,3-10H2,1-2H3.
What are the key properties of O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate?
O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate has a molecular weight of 308.47 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(butanethioyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] butanethioate is sourced from PubChem (CID 54537853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).