1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol

C12H24O4S2 — CID 57308529

IUPAC1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol
SMILESCC(S)COCC1COC(COCC(C)S)CO1
InChIInChI=1S/C12H24O4S2/c1-9(17)3-13-5-11-7-16-12(8-15-11)6-14-4-10(2)18/h9-12,17-18H,3-8H2,1-2H3
InChIKeyYBKJUZIDNDETCR-UHFFFAOYSA-N
MW296.45 g/mol
LogP1.44
Rot. Bonds8

About 1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol

1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol (PubChem CID 57308529) has the molecular formula C12H24O4S2 and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol.

Molecular Properties

Compound Name1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol
PubChem CID57308529
Molecular FormulaC12H24O4S2
Molecular Weight296.45 g/mol
Exact Mass296.11
IUPAC Name1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol
SMILESCC(S)COCC1COC(COCC(C)S)CO1
InChIInChI=1S/C12H24O4S2/c1-9(17)3-13-5-11-7-16-12(8-15-11)6-14-4-10(2)18/h9-12,17-18H,3-8H2,1-2H3
InChIKeyYBKJUZIDNDETCR-UHFFFAOYSA-N
XLogP1.44
TPSA36.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol?
The IUPAC name of 1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol (CID 57308529) is 1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol.
What is the SMILES notation for 1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol?
The canonical SMILES for 1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol is CC(S)COCC1COC(COCC(C)S)CO1.
What is the InChIKey of 1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol?
The InChIKey is YBKJUZIDNDETCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4S2/c1-9(17)3-13-5-11-7-16-12(8-15-11)6-14-4-10(2)18/h9-12,17-18H,3-8H2,1-2H3.
What are the key properties of 1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol?
1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol has a molecular weight of 296.45 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-sulfanylpropoxymethyl)-1,4-dioxan-2-yl]methoxy]propane-2-thiol is sourced from PubChem (CID 57308529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).