1-hexylsulfinylhexane

C12H26OS — CID 16593

IUPAC1-hexylsulfinylhexane
SMILESCCCCCCS(=O)CCCCCC
InChIInChI=1S/C12H26OS/c1-3-5-7-9-11-14(13)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyDLEXINLCPPEMMI-UHFFFAOYSA-N
MW218.41 g/mol
LogP3.90
Rot. Bonds10

About 1-hexylsulfinylhexane

1-hexylsulfinylhexane (PubChem CID 16593) has the molecular formula C12H26OS and a molecular weight of 218.41 g/mol. Its IUPAC name is 1-hexylsulfinylhexane.

Molecular Properties

Compound Name1-hexylsulfinylhexane
PubChem CID16593
Molecular FormulaC12H26OS
Molecular Weight218.41 g/mol
Exact Mass218.17
IUPAC Name1-hexylsulfinylhexane
SMILESCCCCCCS(=O)CCCCCC
InChIInChI=1S/C12H26OS/c1-3-5-7-9-11-14(13)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyDLEXINLCPPEMMI-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Dibutyl sulfoxide
CID 16568
Isobutyl sulfoxide
CID 18328
Pentyl sulfoxide
CID 74806
1-(Methylsulphinyl)dodecane
CID 18319
Decyl methyl sulfoxide
CID 65111
Octyl sulfoxide
CID 74805
Sulfoxide, methyl tetradecyl
CID 537377
Pentyl sulfone
CID 77934
Heptyl sulfoxide
CID 91426
2-((1-Methylpropyl)sulfinyl)butane
CID 114469
Propyl 1-(propylsulfinyl)propyl disulfide
CID 85752107
1-Methanesulfinyl-hexane
CID 12244487

Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfinylhexane?
The IUPAC name of 1-hexylsulfinylhexane (CID 16593) is 1-hexylsulfinylhexane.
What is the SMILES notation for 1-hexylsulfinylhexane?
The canonical SMILES for 1-hexylsulfinylhexane is CCCCCCS(=O)CCCCCC.
What is the InChIKey of 1-hexylsulfinylhexane?
The InChIKey is DLEXINLCPPEMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26OS/c1-3-5-7-9-11-14(13)12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of 1-hexylsulfinylhexane?
1-hexylsulfinylhexane has a molecular weight of 218.41 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfinylhexane is sourced from PubChem (CID 16593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).