2-icosan-3-ylsulfinylbutan-1-ol

C24H50O2S — CID 23338529

IUPAC2-icosan-3-ylsulfinylbutan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(CC)S(=O)C(CC)CO
InChIInChI=1S/C24H50O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(5-2)27(26)24(6-3)22-25/h23-25H,4-22H2,1-3H3
InChIKeyHMEBUZVGYLXXPZ-UHFFFAOYSA-N
MW402.73 g/mol
LogP7.55
Rot. Bonds21

About 2-icosan-3-ylsulfinylbutan-1-ol

2-icosan-3-ylsulfinylbutan-1-ol (PubChem CID 23338529) has the molecular formula C24H50O2S and a molecular weight of 402.73 g/mol. Its IUPAC name is 2-icosan-3-ylsulfinylbutan-1-ol.

Molecular Properties

Compound Name2-icosan-3-ylsulfinylbutan-1-ol
PubChem CID23338529
Molecular FormulaC24H50O2S
Molecular Weight402.73 g/mol
Exact Mass402.35
IUPAC Name2-icosan-3-ylsulfinylbutan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(CC)S(=O)C(CC)CO
InChIInChI=1S/C24H50O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(5-2)27(26)24(6-3)22-25/h23-25H,4-22H2,1-3H3
InChIKeyHMEBUZVGYLXXPZ-UHFFFAOYSA-N
XLogP7.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.73
LogP ≤ 57.55
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

3-methylsulfinyloctane
CID 90756685
decane-4-sulfinic acid
CID 57421684
2-hexadecan-5-ylsulfinylethanol
CID 23338530
tridecane-6,8-disulfinic acid
CID 57035995
(2S)-2-propyldecan-1-ol
CID 10176571
2-ethyldodecan-1-ol
CID 545553
2-propylheptadecan-1-ol
CID 137441509
2-propyldodecan-1-ol
CID 14438908
methyl tridecane-6-sulfinate
CID 134426825
2-tridecylheptadecan-1-ol
CID 22598247
(2S)-2-hexyldodecan-1-ol
CID 73416467
2-pentyltridecan-1-ol
CID 19896300

Frequently Asked Questions

What is the IUPAC name of 2-icosan-3-ylsulfinylbutan-1-ol?
The IUPAC name of 2-icosan-3-ylsulfinylbutan-1-ol (CID 23338529) is 2-icosan-3-ylsulfinylbutan-1-ol.
What is the SMILES notation for 2-icosan-3-ylsulfinylbutan-1-ol?
The canonical SMILES for 2-icosan-3-ylsulfinylbutan-1-ol is CCCCCCCCCCCCCCCCCC(CC)S(=O)C(CC)CO.
What is the InChIKey of 2-icosan-3-ylsulfinylbutan-1-ol?
The InChIKey is HMEBUZVGYLXXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(5-2)27(26)24(6-3)22-25/h23-25H,4-22H2,1-3H3.
What are the key properties of 2-icosan-3-ylsulfinylbutan-1-ol?
2-icosan-3-ylsulfinylbutan-1-ol has a molecular weight of 402.73 g/mol, XLogP of 7.55, 21 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosan-3-ylsulfinylbutan-1-ol is sourced from PubChem (CID 23338529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).