2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol

C14H26O4S2 — CID 59271072

IUPAC2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol
SMILESC=C=COCC(CO)(COCCCS)COCCCS
InChIInChI=1S/C14H26O4S2/c1-2-5-16-11-14(10-15,12-17-6-3-8-19)13-18-7-4-9-20/h5,15,19-20H,1,3-4,6-13H2
InChIKeyQMOKBVDEWRVWNF-UHFFFAOYSA-N
MW322.49 g/mol
LogP1.95
Rot. Bonds14

About 2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol

2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol (PubChem CID 59271072) has the molecular formula C14H26O4S2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol.

Molecular Properties

Compound Name2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol
PubChem CID59271072
Molecular FormulaC14H26O4S2
Molecular Weight322.49 g/mol
Exact Mass322.13
IUPAC Name2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol
SMILESC=C=COCC(CO)(COCCCS)COCCCS
InChIInChI=1S/C14H26O4S2/c1-2-5-16-11-14(10-15,12-17-6-3-8-19)13-18-7-4-9-20/h5,15,19-20H,1,3-4,6-13H2
InChIKeyQMOKBVDEWRVWNF-UHFFFAOYSA-N
XLogP1.95
TPSA47.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 51.95
H-Bond Donors ≤ 53
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol?
The IUPAC name of 2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol (CID 59271072) is 2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol.
What is the SMILES notation for 2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol?
The canonical SMILES for 2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol is C=C=COCC(CO)(COCCCS)COCCCS.
What is the InChIKey of 2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol?
The InChIKey is QMOKBVDEWRVWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S2/c1-2-5-16-11-14(10-15,12-17-6-3-8-19)13-18-7-4-9-20/h5,15,19-20H,1,3-4,6-13H2.
What are the key properties of 2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol?
2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol has a molecular weight of 322.49 g/mol, XLogP of 1.95, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propa-1,2-dienoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propan-1-ol is sourced from PubChem (CID 59271072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).