2-methyl-2-octylsulfinylundecane

C20H42OS — CID 139841324

IUPAC2-methyl-2-octylsulfinylundecane
SMILESCCCCCCCCCC(C)(C)S(=O)CCCCCCCC
InChIInChI=1S/C20H42OS/c1-5-7-9-11-13-14-16-18-20(3,4)22(21)19-17-15-12-10-8-6-2/h5-19H2,1-4H3
InChIKeyDQXLQOVQACBFCZ-UHFFFAOYSA-N
MW330.62 g/mol
LogP7.01
Rot. Bonds16

About 2-methyl-2-octylsulfinylundecane

2-methyl-2-octylsulfinylundecane (PubChem CID 139841324) has the molecular formula C20H42OS and a molecular weight of 330.62 g/mol. Its IUPAC name is 2-methyl-2-octylsulfinylundecane.

Molecular Properties

Compound Name2-methyl-2-octylsulfinylundecane
PubChem CID139841324
Molecular FormulaC20H42OS
Molecular Weight330.62 g/mol
Exact Mass330.30
IUPAC Name2-methyl-2-octylsulfinylundecane
SMILESCCCCCCCCCC(C)(C)S(=O)CCCCCCCC
InChIInChI=1S/C20H42OS/c1-5-7-9-11-13-14-16-18-20(3,4)22(21)19-17-15-12-10-8-6-2/h5-19H2,1-4H3
InChIKeyDQXLQOVQACBFCZ-UHFFFAOYSA-N
XLogP7.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.62
LogP ≤ 57.01
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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-octylsulfinylundecane?
The IUPAC name of 2-methyl-2-octylsulfinylundecane (CID 139841324) is 2-methyl-2-octylsulfinylundecane.
What is the SMILES notation for 2-methyl-2-octylsulfinylundecane?
The canonical SMILES for 2-methyl-2-octylsulfinylundecane is CCCCCCCCCC(C)(C)S(=O)CCCCCCCC.
What is the InChIKey of 2-methyl-2-octylsulfinylundecane?
The InChIKey is DQXLQOVQACBFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42OS/c1-5-7-9-11-13-14-16-18-20(3,4)22(21)19-17-15-12-10-8-6-2/h5-19H2,1-4H3.
What are the key properties of 2-methyl-2-octylsulfinylundecane?
2-methyl-2-octylsulfinylundecane has a molecular weight of 330.62 g/mol, XLogP of 7.01, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-octylsulfinylundecane is sourced from PubChem (CID 139841324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).