2-octylsulfinylnonane-1,3-diol

C17H36O3S — CID 91602512

IUPAC2-octylsulfinylnonane-1,3-diol
SMILESCCCCCCCCS(=O)C(CO)C(O)CCCCCC
InChIInChI=1S/C17H36O3S/c1-3-5-7-9-10-12-14-21(20)17(15-18)16(19)13-11-8-6-4-2/h16-19H,3-15H2,1-2H3
InChIKeyHIPMGSYZVQEMBO-UHFFFAOYSA-N
MW320.54 g/mol
LogP3.79
Rot. Bonds15

About 2-octylsulfinylnonane-1,3-diol

2-octylsulfinylnonane-1,3-diol (PubChem CID 91602512) has the molecular formula C17H36O3S and a molecular weight of 320.54 g/mol. Its IUPAC name is 2-octylsulfinylnonane-1,3-diol.

Molecular Properties

Compound Name2-octylsulfinylnonane-1,3-diol
PubChem CID91602512
Molecular FormulaC17H36O3S
Molecular Weight320.54 g/mol
Exact Mass320.24
IUPAC Name2-octylsulfinylnonane-1,3-diol
SMILESCCCCCCCCS(=O)C(CO)C(O)CCCCCC
InChIInChI=1S/C17H36O3S/c1-3-5-7-9-10-12-14-21(20)17(15-18)16(19)13-11-8-6-4-2/h16-19H,3-15H2,1-2H3
InChIKeyHIPMGSYZVQEMBO-UHFFFAOYSA-N
XLogP3.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.54
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-2-dodecylsulfinylcyclohexan-1-ol
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12-Hydroxydodecyl methyl sulfoxide
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1-(2-Hydroxydecylsulfinyl)decan-2-ol
CID 53471255
n-Octylbeta-hydroxyethyl sulfide
CID 87935702
9-(8-Fluorooctylsulfinyl)nonan-1-ol
CID 75167479
1-(4-Fluorooctan-2-ylsulfanyl)decan-2-ol
CID 23287270
7-(Octane-1-sulfinyl)heptan-1-ol
CID 42648216
10-(Methylsulfinyl)decan-1-ol
CID 23126770
(8S)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol
CID 134905422
(8R)-8-[(S)-tert-butylsulfinyl]-2-methyloctadecan-7-ol
CID 134905681
1-(Methylsulphonyl)tetradecan-2-ol
CID 3020345
((2-Hydroxytetradecyl)sulphinyl)acetic acid
CID 3020347

Frequently Asked Questions

What is the IUPAC name of 2-octylsulfinylnonane-1,3-diol?
The IUPAC name of 2-octylsulfinylnonane-1,3-diol (CID 91602512) is 2-octylsulfinylnonane-1,3-diol.
What is the SMILES notation for 2-octylsulfinylnonane-1,3-diol?
The canonical SMILES for 2-octylsulfinylnonane-1,3-diol is CCCCCCCCS(=O)C(CO)C(O)CCCCCC.
What is the InChIKey of 2-octylsulfinylnonane-1,3-diol?
The InChIKey is HIPMGSYZVQEMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O3S/c1-3-5-7-9-10-12-14-21(20)17(15-18)16(19)13-11-8-6-4-2/h16-19H,3-15H2,1-2H3.
What are the key properties of 2-octylsulfinylnonane-1,3-diol?
2-octylsulfinylnonane-1,3-diol has a molecular weight of 320.54 g/mol, XLogP of 3.79, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfinylnonane-1,3-diol is sourced from PubChem (CID 91602512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).