1-methylsulfinyltetradecane

C15H32OS — CID 537377

IUPAC1-methylsulfinyltetradecane
SMILESCCCCCCCCCCCCCCS(C)=O
InChIInChI=1S/C15H32OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16/h3-15H2,1-2H3
InChIKeyKRUABTDBQQLWLS-UHFFFAOYSA-N
MW260.49 g/mol
LogP5.07
Rot. Bonds13

About 1-methylsulfinyltetradecane

1-methylsulfinyltetradecane (PubChem CID 537377) has the molecular formula C15H32OS and a molecular weight of 260.49 g/mol. Its IUPAC name is 1-methylsulfinyltetradecane.

Molecular Properties

Compound Name1-methylsulfinyltetradecane
PubChem CID537377
Molecular FormulaC15H32OS
Molecular Weight260.49 g/mol
Exact Mass260.22
IUPAC Name1-methylsulfinyltetradecane
SMILESCCCCCCCCCCCCCCS(C)=O
InChIInChI=1S/C15H32OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16/h3-15H2,1-2H3
InChIKeyKRUABTDBQQLWLS-UHFFFAOYSA-N
XLogP5.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.49
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfinyltetradecane?
The IUPAC name of 1-methylsulfinyltetradecane (CID 537377) is 1-methylsulfinyltetradecane.
What is the SMILES notation for 1-methylsulfinyltetradecane?
The canonical SMILES for 1-methylsulfinyltetradecane is CCCCCCCCCCCCCCS(C)=O.
What is the InChIKey of 1-methylsulfinyltetradecane?
The InChIKey is KRUABTDBQQLWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(2)16/h3-15H2,1-2H3.
What are the key properties of 1-methylsulfinyltetradecane?
1-methylsulfinyltetradecane has a molecular weight of 260.49 g/mol, XLogP of 5.07, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfinyltetradecane is sourced from PubChem (CID 537377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).