4-methylpentyl pentyl sulfite

C11H24O3S — CID 6421380

IUPAC4-methylpentyl pentyl sulfite
SMILESCCCCCOS(=O)OCCCC(C)C
InChIInChI=1S/C11H24O3S/c1-4-5-6-9-13-15(12)14-10-7-8-11(2)3/h11H,4-10H2,1-3H3
InChIKeyBONRBTXQSSDIOA-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.22
Rot. Bonds10

About 4-methylpentyl pentyl sulfite

4-methylpentyl pentyl sulfite (PubChem CID 6421380) has the molecular formula C11H24O3S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-methylpentyl pentyl sulfite.

Molecular Properties

Compound Name4-methylpentyl pentyl sulfite
PubChem CID6421380
Molecular FormulaC11H24O3S
Molecular Weight236.38 g/mol
Exact Mass236.14
IUPAC Name4-methylpentyl pentyl sulfite
SMILESCCCCCOS(=O)OCCCC(C)C
InChIInChI=1S/C11H24O3S/c1-4-5-6-9-13-15(12)14-10-7-8-11(2)3/h11H,4-10H2,1-3H3
InChIKeyBONRBTXQSSDIOA-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
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 pentyl sulfite?
The IUPAC name of 4-methylpentyl pentyl sulfite (CID 6421380) is 4-methylpentyl pentyl sulfite.
What is the SMILES notation for 4-methylpentyl pentyl sulfite?
The canonical SMILES for 4-methylpentyl pentyl sulfite is CCCCCOS(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl pentyl sulfite?
The InChIKey is BONRBTXQSSDIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O3S/c1-4-5-6-9-13-15(12)14-10-7-8-11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 4-methylpentyl pentyl sulfite?
4-methylpentyl pentyl sulfite has a molecular weight of 236.38 g/mol, XLogP of 3.22, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl pentyl sulfite is sourced from PubChem (CID 6421380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).