4-methylpentyl pentan-2-yl sulfite

C11H24O3S — CID 6421381

IUPAC4-methylpentyl pentan-2-yl sulfite
SMILESCCCC(C)OS(=O)OCCCC(C)C
InChIInChI=1S/C11H24O3S/c1-5-7-11(4)14-15(12)13-9-6-8-10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyQXCFJTXEVSCTET-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.22
Rot. Bonds9

About 4-methylpentyl pentan-2-yl sulfite

4-methylpentyl pentan-2-yl sulfite (PubChem CID 6421381) has the molecular formula C11H24O3S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-methylpentyl pentan-2-yl sulfite.

Molecular Properties

Compound Name4-methylpentyl pentan-2-yl sulfite
PubChem CID6421381
Molecular FormulaC11H24O3S
Molecular Weight236.38 g/mol
Exact Mass236.14
IUPAC Name4-methylpentyl pentan-2-yl sulfite
SMILESCCCC(C)OS(=O)OCCCC(C)C
InChIInChI=1S/C11H24O3S/c1-5-7-11(4)14-15(12)13-9-6-8-10(2)3/h10-11H,5-9H2,1-4H3
InChIKeyQXCFJTXEVSCTET-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-methylpentyl pentan-2-yl sulfite?
The IUPAC name of 4-methylpentyl pentan-2-yl sulfite (CID 6421381) is 4-methylpentyl pentan-2-yl sulfite.
What is the SMILES notation for 4-methylpentyl pentan-2-yl sulfite?
The canonical SMILES for 4-methylpentyl pentan-2-yl sulfite is CCCC(C)OS(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl pentan-2-yl sulfite?
The InChIKey is QXCFJTXEVSCTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O3S/c1-5-7-11(4)14-15(12)13-9-6-8-10(2)3/h10-11H,5-9H2,1-4H3.
What are the key properties of 4-methylpentyl pentan-2-yl sulfite?
4-methylpentyl pentan-2-yl sulfite has a molecular weight of 236.38 g/mol, XLogP of 3.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl pentan-2-yl sulfite is sourced from PubChem (CID 6421381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).