4-octylsulfinylbutan-1-ol

C12H26O2S — CID 5302359

IUPAC4-octylsulfinylbutan-1-ol
SMILESCCCCCCCCS(=O)CCCCO
InChIInChI=1S/C12H26O2S/c1-2-3-4-5-6-8-11-15(14)12-9-7-10-13/h13H,2-12H2,1H3
InChIKeyJGOJUXYAQVPKQL-UHFFFAOYSA-N
MW234.40 g/mol
LogP2.87
Rot. Bonds11

About 4-octylsulfinylbutan-1-ol

4-octylsulfinylbutan-1-ol (PubChem CID 5302359) has the molecular formula C12H26O2S and a molecular weight of 234.40 g/mol. Its IUPAC name is 4-octylsulfinylbutan-1-ol.

Molecular Properties

Compound Name4-octylsulfinylbutan-1-ol
PubChem CID5302359
Molecular FormulaC12H26O2S
Molecular Weight234.40 g/mol
Exact Mass234.17
IUPAC Name4-octylsulfinylbutan-1-ol
SMILESCCCCCCCCS(=O)CCCCO
InChIInChI=1S/C12H26O2S/c1-2-3-4-5-6-8-11-15(14)12-9-7-10-13/h13H,2-12H2,1H3
InChIKeyJGOJUXYAQVPKQL-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Octylsulfinyl)ethanol
CID 151456
2-(Dodecylsulphinyl)ethanol
CID 88528
2-(Decylsulphinyl)ethanol
CID 81738
ST4125193
CID 303516
2-(Hexadecylsulfinyl)-ethanol
CID 4358267
Tiadenol disulfoxide
CID 160220
2-[(S)-octylsulfinyl]ethanol
CID 92471073
2-(Hexadecylsulfonyl)ethanol
CID 292509
N-Octyl-2-Hydroxyethyl Sulfoxide
CID 9543425
3-(Octylsulfinyl)propan-1-ol
CID 5302357
4-(Octylsulfonyl)butan-1-ol
CID 5302358
3-(Octylsulfonyl)propan-1-ol
CID 5302360

Frequently Asked Questions

What is the IUPAC name of 4-octylsulfinylbutan-1-ol?
The IUPAC name of 4-octylsulfinylbutan-1-ol (CID 5302359) is 4-octylsulfinylbutan-1-ol.
What is the SMILES notation for 4-octylsulfinylbutan-1-ol?
The canonical SMILES for 4-octylsulfinylbutan-1-ol is CCCCCCCCS(=O)CCCCO.
What is the InChIKey of 4-octylsulfinylbutan-1-ol?
The InChIKey is JGOJUXYAQVPKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S/c1-2-3-4-5-6-8-11-15(14)12-9-7-10-13/h13H,2-12H2,1H3.
What are the key properties of 4-octylsulfinylbutan-1-ol?
4-octylsulfinylbutan-1-ol has a molecular weight of 234.40 g/mol, XLogP of 2.87, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octylsulfinylbutan-1-ol is sourced from PubChem (CID 5302359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).