1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol

C13H28O2S2 — CID 57082033

IUPAC1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol
SMILESCC(S)COCCCCC(C)COCC(C)S
InChIInChI=1S/C13H28O2S2/c1-11(8-15-10-13(3)17)6-4-5-7-14-9-12(2)16/h11-13,16-17H,4-10H2,1-3H3
InChIKeyBSMZUUSFVNEGNL-UHFFFAOYSA-N
MW280.50 g/mol
LogP3.46
Rot. Bonds11

About 1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol

1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol (PubChem CID 57082033) has the molecular formula C13H28O2S2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol.

Molecular Properties

Compound Name1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol
PubChem CID57082033
Molecular FormulaC13H28O2S2
Molecular Weight280.50 g/mol
Exact Mass280.15
IUPAC Name1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol
SMILESCC(S)COCCCCC(C)COCC(C)S
InChIInChI=1S/C13H28O2S2/c1-11(8-15-10-13(3)17)6-4-5-7-14-9-12(2)16/h11-13,16-17H,4-10H2,1-3H3
InChIKeyBSMZUUSFVNEGNL-UHFFFAOYSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 53.46
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-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol?
The IUPAC name of 1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol (CID 57082033) is 1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol.
What is the SMILES notation for 1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol?
The canonical SMILES for 1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol is CC(S)COCCCCC(C)COCC(C)S.
What is the InChIKey of 1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol?
The InChIKey is BSMZUUSFVNEGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2S2/c1-11(8-15-10-13(3)17)6-4-5-7-14-9-12(2)16/h11-13,16-17H,4-10H2,1-3H3.
What are the key properties of 1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol?
1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol has a molecular weight of 280.50 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-6-(2-sulfanylpropoxy)hexoxy]propane-2-thiol is sourced from PubChem (CID 57082033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).