1-hexylsulfanyloxysulfanylhexane

C12H26OS2 — CID 87712017

IUPAC1-hexylsulfanyloxysulfanylhexane
SMILESCCCCCCSOSCCCCCC
InChIInChI=1S/C12H26OS2/c1-3-5-7-9-11-14-13-15-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyYLUPFIBJCVVOJG-UHFFFAOYSA-N
MW250.47 g/mol
LogP5.46
Rot. Bonds12

About 1-hexylsulfanyloxysulfanylhexane

1-hexylsulfanyloxysulfanylhexane (PubChem CID 87712017) has the molecular formula C12H26OS2 and a molecular weight of 250.47 g/mol. Its IUPAC name is 1-hexylsulfanyloxysulfanylhexane.

Molecular Properties

Compound Name1-hexylsulfanyloxysulfanylhexane
PubChem CID87712017
Molecular FormulaC12H26OS2
Molecular Weight250.47 g/mol
Exact Mass250.14
IUPAC Name1-hexylsulfanyloxysulfanylhexane
SMILESCCCCCCSOSCCCCCC
InChIInChI=1S/C12H26OS2/c1-3-5-7-9-11-14-13-15-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyYLUPFIBJCVVOJG-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tris(octadecylsulfanyl) phosphite
CID 19879564
fluorobenzene;1-pentylsulfanyloxysulfanylpentane
CID 139560592
decane;ruthenium
CID 160818595
CID 172851421
CID 172851421
CID 161216038
CID 161216038
1-hexylsulfanyltetradecane
CID 87077491
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanylicosane
CID 87077585

Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfanyloxysulfanylhexane?
The IUPAC name of 1-hexylsulfanyloxysulfanylhexane (CID 87712017) is 1-hexylsulfanyloxysulfanylhexane.
What is the SMILES notation for 1-hexylsulfanyloxysulfanylhexane?
The canonical SMILES for 1-hexylsulfanyloxysulfanylhexane is CCCCCCSOSCCCCCC.
What is the InChIKey of 1-hexylsulfanyloxysulfanylhexane?
The InChIKey is YLUPFIBJCVVOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26OS2/c1-3-5-7-9-11-14-13-15-12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of 1-hexylsulfanyloxysulfanylhexane?
1-hexylsulfanyloxysulfanylhexane has a molecular weight of 250.47 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanyloxysulfanylhexane is sourced from PubChem (CID 87712017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).