1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol

C8H18OS3 — CID 57281514

IUPAC1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol
SMILESCC(S)COCCSCC(C)S
InChIInChI=1S/C8H18OS3/c1-7(10)5-9-3-4-12-6-8(2)11/h7-8,10-11H,3-6H2,1-2H3
InChIKeyPBLXXRMKLJVENF-UHFFFAOYSA-N
MW226.43 g/mol
LogP2.37
Rot. Bonds7

About 1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol

1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol (PubChem CID 57281514) has the molecular formula C8H18OS3 and a molecular weight of 226.43 g/mol. Its IUPAC name is 1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol.

Molecular Properties

Compound Name1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol
PubChem CID57281514
Molecular FormulaC8H18OS3
Molecular Weight226.43 g/mol
Exact Mass226.05
IUPAC Name1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol
SMILESCC(S)COCCSCC(C)S
InChIInChI=1S/C8H18OS3/c1-7(10)5-9-3-4-12-6-8(2)11/h7-8,10-11H,3-6H2,1-2H3
InChIKeyPBLXXRMKLJVENF-UHFFFAOYSA-N
XLogP2.37
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.43
LogP ≤ 52.37
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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Related Compounds

6-Oxa-3,9-dithiaundecane
CID 560429
1-(Butylsulfanyl)-2-ethoxyethane
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CID 528227
2,4,6-Triethyl-1,3,5-oxadithiane
CID 131752465
Bis(2-propoxyethyl) sulfide
CID 58332404
1-Butoxy-2-butylmercaptoethane
CID 86145645
1-Butoxy-2-ethylmercaptoethane
CID 129809308
1-(2-Fluoroethylsulfanyl)-3-propoxypropane
CID 59366547
2-Butylthio-1-(2-butylthioethoxy)ethane
CID 3500241
1-[2-(2-Propylsulfanylethoxy)ethylsulfanyl]propane
CID 14249167
2-[2-(2-Propan-2-ylsulfanylethoxy)ethylsulfanyl]propane
CID 140993887
1-[1-(2-Methylpropoxy)ethylsulfanyl]butane
CID 102336795

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol?
The IUPAC name of 1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol (CID 57281514) is 1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol.
What is the SMILES notation for 1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol?
The canonical SMILES for 1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol is CC(S)COCCSCC(C)S.
What is the InChIKey of 1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol?
The InChIKey is PBLXXRMKLJVENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS3/c1-7(10)5-9-3-4-12-6-8(2)11/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of 1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol?
1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol has a molecular weight of 226.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-sulfanylpropylsulfanyl)ethoxy]propane-2-thiol is sourced from PubChem (CID 57281514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).