1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol

C9H20O2S2 — CID 57130674

IUPAC1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol
SMILESCC(S)COCC(C)OCC(C)S
InChIInChI=1S/C9H20O2S2/c1-7(11-6-9(3)13)4-10-5-8(2)12/h7-9,12-13H,4-6H2,1-3H3
InChIKeyVMDYPMDEDACKFB-UHFFFAOYSA-N
MW224.39 g/mol
LogP2.04
Rot. Bonds7

About 1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol

1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol (PubChem CID 57130674) has the molecular formula C9H20O2S2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol.

Molecular Properties

Compound Name1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol
PubChem CID57130674
Molecular FormulaC9H20O2S2
Molecular Weight224.39 g/mol
Exact Mass224.09
IUPAC Name1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol
SMILESCC(S)COCC(C)OCC(C)S
InChIInChI=1S/C9H20O2S2/c1-7(11-6-9(3)13)4-10-5-8(2)12/h7-9,12-13H,4-6H2,1-3H3
InChIKeyVMDYPMDEDACKFB-UHFFFAOYSA-N
XLogP2.04
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol?
The IUPAC name of 1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol (CID 57130674) is 1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol.
What is the SMILES notation for 1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol?
The canonical SMILES for 1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol is CC(S)COCC(C)OCC(C)S.
What is the InChIKey of 1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol?
The InChIKey is VMDYPMDEDACKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2S2/c1-7(11-6-9(3)13)4-10-5-8(2)12/h7-9,12-13H,4-6H2,1-3H3.
What are the key properties of 1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol?
1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol has a molecular weight of 224.39 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-sulfanylpropoxy)propoxy]propane-2-thiol is sourced from PubChem (CID 57130674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).