3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol

C17H32O5S — CID 151134395

IUPAC3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol
SMILESCCOC1(CCCOC=CCS)CCCOC1(OCC)OCC
InChIInChI=1S/C17H32O5S/c1-4-19-16(10-7-12-18-13-9-15-23)11-8-14-22-17(16,20-5-2)21-6-3/h9,13,23H,4-8,10-12,14-15H2,1-3H3
InChIKeyMUXAXOLERPOUHI-UHFFFAOYSA-N
MW348.51 g/mol
LogP3.54
Rot. Bonds12

About 3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol

3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol (PubChem CID 151134395) has the molecular formula C17H32O5S and a molecular weight of 348.51 g/mol. Its IUPAC name is 3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol
PubChem CID151134395
Molecular FormulaC17H32O5S
Molecular Weight348.51 g/mol
Exact Mass348.20
IUPAC Name3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol
SMILESCCOC1(CCCOC=CCS)CCCOC1(OCC)OCC
InChIInChI=1S/C17H32O5S/c1-4-19-16(10-7-12-18-13-9-15-23)11-8-14-22-17(16,20-5-2)21-6-3/h9,13,23H,4-8,10-12,14-15H2,1-3H3
InChIKeyMUXAXOLERPOUHI-UHFFFAOYSA-N
XLogP3.54
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol?
The IUPAC name of 3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol (CID 151134395) is 3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol.
What is the SMILES notation for 3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol?
The canonical SMILES for 3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol is CCOC1(CCCOC=CCS)CCCOC1(OCC)OCC.
What is the InChIKey of 3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol?
The InChIKey is MUXAXOLERPOUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O5S/c1-4-19-16(10-7-12-18-13-9-15-23)11-8-14-22-17(16,20-5-2)21-6-3/h9,13,23H,4-8,10-12,14-15H2,1-3H3.
What are the key properties of 3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol?
3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol has a molecular weight of 348.51 g/mol, XLogP of 3.54, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,3-triethoxyoxan-3-yl)propoxy]prop-2-ene-1-thiol is sourced from PubChem (CID 151134395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).