1-methylsulfinylicosane

C21H44OS — CID 53482744

IUPAC1-methylsulfinylicosane
SMILESCCCCCCCCCCCCCCCCCCCCS(C)=O
InChIInChI=1S/C21H44OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)22/h3-21H2,1-2H3
InChIKeyIITORNXCQDCOPN-UHFFFAOYSA-N
MW344.65 g/mol
LogP7.41
Rot. Bonds19

About 1-methylsulfinylicosane

1-methylsulfinylicosane (PubChem CID 53482744) has the molecular formula C21H44OS and a molecular weight of 344.65 g/mol. Its IUPAC name is 1-methylsulfinylicosane.

Molecular Properties

Compound Name1-methylsulfinylicosane
PubChem CID53482744
Molecular FormulaC21H44OS
Molecular Weight344.65 g/mol
Exact Mass344.31
IUPAC Name1-methylsulfinylicosane
SMILESCCCCCCCCCCCCCCCCCCCCS(C)=O
InChIInChI=1S/C21H44OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)22/h3-21H2,1-2H3
InChIKeyIITORNXCQDCOPN-UHFFFAOYSA-N
XLogP7.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.65
LogP ≤ 57.41
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

1-methylsulfinylpentadecane
CID 15553502
1-heptadecylsulfinylheptadecane
CID 54059826
1-ethylsulfinyloctane
CID 54141160
1-ethylsulfinylhexane
CID 18965294
pentadecane-1-sulfinic acid
CID 20739365
1-methylsulfinyltridecan-3-ol
CID 22142099
silver dodecane-1-sulfinate
CID 86740193
lithium octadecane-1-sulfinate
CID 23714371
sodium nonane-1-sulfinate
CID 86740195
methyl-methylidene-octyl-λ4-sulfane
CID 101255779
tetradecylsulfinylmethanol
CID 88782233
sodium;hexane-1-sulfinic acid;hydride
CID 173414906

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinylicosane?
The IUPAC name of 1-methylsulfinylicosane (CID 53482744) is 1-methylsulfinylicosane.
What is the SMILES notation for 1-methylsulfinylicosane?
The canonical SMILES for 1-methylsulfinylicosane is CCCCCCCCCCCCCCCCCCCCS(C)=O.
What is the InChIKey of 1-methylsulfinylicosane?
The InChIKey is IITORNXCQDCOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(2)22/h3-21H2,1-2H3.
What are the key properties of 1-methylsulfinylicosane?
1-methylsulfinylicosane has a molecular weight of 344.65 g/mol, XLogP of 7.41, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinylicosane is sourced from PubChem (CID 53482744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).