1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol

C10H22O2S2 — CID 57171854

IUPAC1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol
SMILESCC(S)COCCC(C)OCC(C)S
InChIInChI=1S/C10H22O2S2/c1-8(12-7-10(3)14)4-5-11-6-9(2)13/h8-10,13-14H,4-7H2,1-3H3
InChIKeyZUNCWJIQGNUOSL-UHFFFAOYSA-N
MW238.42 g/mol
LogP2.43
Rot. Bonds8

About 1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol

1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol (PubChem CID 57171854) has the molecular formula C10H22O2S2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol.

Molecular Properties

Compound Name1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol
PubChem CID57171854
Molecular FormulaC10H22O2S2
Molecular Weight238.42 g/mol
Exact Mass238.11
IUPAC Name1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol
SMILESCC(S)COCCC(C)OCC(C)S
InChIInChI=1S/C10H22O2S2/c1-8(12-7-10(3)14)4-5-11-6-9(2)13/h8-10,13-14H,4-7H2,1-3H3
InChIKeyZUNCWJIQGNUOSL-UHFFFAOYSA-N
XLogP2.43
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol?
The IUPAC name of 1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol (CID 57171854) is 1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol.
What is the SMILES notation for 1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol?
The canonical SMILES for 1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol is CC(S)COCCC(C)OCC(C)S.
What is the InChIKey of 1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol?
The InChIKey is ZUNCWJIQGNUOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2S2/c1-8(12-7-10(3)14)4-5-11-6-9(2)13/h8-10,13-14H,4-7H2,1-3H3.
What are the key properties of 1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol?
1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol has a molecular weight of 238.42 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-sulfanylpropoxy)butoxy]propane-2-thiol is sourced from PubChem (CID 57171854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).