3-ethylsulfanyl-3-sulfanylhexan-1-ol

C8H18OS2 — CID 88606716

IUPAC3-ethylsulfanyl-3-sulfanylhexan-1-ol
SMILESCCCC(S)(CCO)SCC
InChIInChI=1S/C8H18OS2/c1-3-5-8(10,6-7-9)11-4-2/h9-10H,3-7H2,1-2H3
InChIKeyAHZZFKLQAPDCEB-UHFFFAOYSA-N
MW194.36 g/mol
LogP2.55
Rot. Bonds6

About 3-ethylsulfanyl-3-sulfanylhexan-1-ol

3-ethylsulfanyl-3-sulfanylhexan-1-ol (PubChem CID 88606716) has the molecular formula C8H18OS2 and a molecular weight of 194.36 g/mol. Its IUPAC name is 3-ethylsulfanyl-3-sulfanylhexan-1-ol.

Molecular Properties

Compound Name3-ethylsulfanyl-3-sulfanylhexan-1-ol
PubChem CID88606716
Molecular FormulaC8H18OS2
Molecular Weight194.36 g/mol
Exact Mass194.08
IUPAC Name3-ethylsulfanyl-3-sulfanylhexan-1-ol
SMILESCCCC(S)(CCO)SCC
InChIInChI=1S/C8H18OS2/c1-3-5-8(10,6-7-9)11-4-2/h9-10H,3-7H2,1-2H3
InChIKeyAHZZFKLQAPDCEB-UHFFFAOYSA-N
XLogP2.55
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-3-sulfanylhexan-1-ol?
The IUPAC name of 3-ethylsulfanyl-3-sulfanylhexan-1-ol (CID 88606716) is 3-ethylsulfanyl-3-sulfanylhexan-1-ol.
What is the SMILES notation for 3-ethylsulfanyl-3-sulfanylhexan-1-ol?
The canonical SMILES for 3-ethylsulfanyl-3-sulfanylhexan-1-ol is CCCC(S)(CCO)SCC.
What is the InChIKey of 3-ethylsulfanyl-3-sulfanylhexan-1-ol?
The InChIKey is AHZZFKLQAPDCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18OS2/c1-3-5-8(10,6-7-9)11-4-2/h9-10H,3-7H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-3-sulfanylhexan-1-ol?
3-ethylsulfanyl-3-sulfanylhexan-1-ol has a molecular weight of 194.36 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-3-sulfanylhexan-1-ol is sourced from PubChem (CID 88606716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).