3-tridecylsulfinyldecan-2-ol

C23H48O2S — CID 173314811

IUPAC3-tridecylsulfinyldecan-2-ol
SMILESCCCCCCCCCCCCCS(=O)C(CCCCCCC)C(C)O
InChIInChI=1S/C23H48O2S/c1-4-6-8-10-11-12-13-14-15-17-19-21-26(25)23(22(3)24)20-18-16-9-7-5-2/h22-24H,4-21H2,1-3H3
InChIKeyNTFMHPOXKMTTLK-UHFFFAOYSA-N
MW388.70 g/mol
LogP7.16
Rot. Bonds20

About 3-tridecylsulfinyldecan-2-ol

3-tridecylsulfinyldecan-2-ol (PubChem CID 173314811) has the molecular formula C23H48O2S and a molecular weight of 388.70 g/mol. Its IUPAC name is 3-tridecylsulfinyldecan-2-ol.

Molecular Properties

Compound Name3-tridecylsulfinyldecan-2-ol
PubChem CID173314811
Molecular FormulaC23H48O2S
Molecular Weight388.70 g/mol
Exact Mass388.34
IUPAC Name3-tridecylsulfinyldecan-2-ol
SMILESCCCCCCCCCCCCCS(=O)C(CCCCCCC)C(C)O
InChIInChI=1S/C23H48O2S/c1-4-6-8-10-11-12-13-14-15-17-19-21-26(25)23(22(3)24)20-18-16-9-7-5-2/h22-24H,4-21H2,1-3H3
InChIKeyNTFMHPOXKMTTLK-UHFFFAOYSA-N
XLogP7.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.70
LogP ≤ 57.16
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

1-[(S)-propan-2-ylsulfinyl]decane
CID 10955441
2-pentylsulfinylnonanamide
CID 87719790
3-methyl-2-nonylsulfinylbutanoic acid
CID 105355808
2-heptylsulfinylpropan-1-amine
CID 81186656
(2R)-1-[(S)-dodecylsulfinyl]propan-2-ol
CID 98534105
2-nonylsulfinylpropan-1-amine
CID 81187131
3-octylsulfinylbutanoic acid
CID 66114161
(2R,3S)-dodecane-2,3-diol
CID 163394646
(2R,3R)-3-methylpentadecan-2-ol
CID 94864867
1-methylsulfinyltridecan-3-ol
CID 22142099
docosan-2-ol
CID 14151025
(2S)-octadecan-2-ol
CID 25022019

Frequently Asked Questions

What is the IUPAC name of 3-tridecylsulfinyldecan-2-ol?
The IUPAC name of 3-tridecylsulfinyldecan-2-ol (CID 173314811) is 3-tridecylsulfinyldecan-2-ol.
What is the SMILES notation for 3-tridecylsulfinyldecan-2-ol?
The canonical SMILES for 3-tridecylsulfinyldecan-2-ol is CCCCCCCCCCCCCS(=O)C(CCCCCCC)C(C)O.
What is the InChIKey of 3-tridecylsulfinyldecan-2-ol?
The InChIKey is NTFMHPOXKMTTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O2S/c1-4-6-8-10-11-12-13-14-15-17-19-21-26(25)23(22(3)24)20-18-16-9-7-5-2/h22-24H,4-21H2,1-3H3.
What are the key properties of 3-tridecylsulfinyldecan-2-ol?
3-tridecylsulfinyldecan-2-ol has a molecular weight of 388.70 g/mol, XLogP of 7.16, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tridecylsulfinyldecan-2-ol is sourced from PubChem (CID 173314811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).