3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol

C13H28O4S2 — CID 58021130

IUPAC3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol
SMILESCOCC(COC)(COCCCS)COCCCS
InChIInChI=1S/C13H28O4S2/c1-14-9-13(10-15-2,11-16-5-3-7-18)12-17-6-4-8-19/h18-19H,3-12H2,1-2H3
InChIKeyKUJDGPAQYHLYLA-UHFFFAOYSA-N
MW312.50 g/mol
LogP1.94
Rot. Bonds14

About 3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol

3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol (PubChem CID 58021130) has the molecular formula C13H28O4S2 and a molecular weight of 312.50 g/mol. Its IUPAC name is 3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol.

Molecular Properties

Compound Name3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol
PubChem CID58021130
Molecular FormulaC13H28O4S2
Molecular Weight312.50 g/mol
Exact Mass312.14
IUPAC Name3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol
SMILESCOCC(COC)(COCCCS)COCCCS
InChIInChI=1S/C13H28O4S2/c1-14-9-13(10-15-2,11-16-5-3-7-18)12-17-6-4-8-19/h18-19H,3-12H2,1-2H3
InChIKeyKUJDGPAQYHLYLA-UHFFFAOYSA-N
XLogP1.94
TPSA36.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol?
The IUPAC name of 3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol (CID 58021130) is 3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol.
What is the SMILES notation for 3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol?
The canonical SMILES for 3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol is COCC(COC)(COCCCS)COCCCS.
What is the InChIKey of 3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol?
The InChIKey is KUJDGPAQYHLYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4S2/c1-14-9-13(10-15-2,11-16-5-3-7-18)12-17-6-4-8-19/h18-19H,3-12H2,1-2H3.
What are the key properties of 3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol?
3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol has a molecular weight of 312.50 g/mol, XLogP of 1.94, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(methoxymethyl)-3-(3-sulfanylpropoxy)propoxy]propane-1-thiol is sourced from PubChem (CID 58021130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).