butyl 4-methylpentyl sulfite

C10H22O3S — CID 6421383

IUPACbutyl 4-methylpentyl sulfite
SMILESCCCCOS(=O)OCCCC(C)C
InChIInChI=1S/C10H22O3S/c1-4-5-8-12-14(11)13-9-6-7-10(2)3/h10H,4-9H2,1-3H3
InChIKeyZPMPHVOBRHMHHT-UHFFFAOYSA-N
MW222.35 g/mol
LogP2.83
Rot. Bonds9

About butyl 4-methylpentyl sulfite

butyl 4-methylpentyl sulfite (PubChem CID 6421383) has the molecular formula C10H22O3S and a molecular weight of 222.35 g/mol. Its IUPAC name is butyl 4-methylpentyl sulfite.

Molecular Properties

Compound Namebutyl 4-methylpentyl sulfite
PubChem CID6421383
Molecular FormulaC10H22O3S
Molecular Weight222.35 g/mol
Exact Mass222.13
IUPAC Namebutyl 4-methylpentyl sulfite
SMILESCCCCOS(=O)OCCCC(C)C
InChIInChI=1S/C10H22O3S/c1-4-5-8-12-14(11)13-9-6-7-10(2)3/h10H,4-9H2,1-3H3
InChIKeyZPMPHVOBRHMHHT-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 52.83
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 butyl 4-methylpentyl sulfite?
The IUPAC name of butyl 4-methylpentyl sulfite (CID 6421383) is butyl 4-methylpentyl sulfite.
What is the SMILES notation for butyl 4-methylpentyl sulfite?
The canonical SMILES for butyl 4-methylpentyl sulfite is CCCCOS(=O)OCCCC(C)C.
What is the InChIKey of butyl 4-methylpentyl sulfite?
The InChIKey is ZPMPHVOBRHMHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3S/c1-4-5-8-12-14(11)13-9-6-7-10(2)3/h10H,4-9H2,1-3H3.
What are the key properties of butyl 4-methylpentyl sulfite?
butyl 4-methylpentyl sulfite has a molecular weight of 222.35 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methylpentyl sulfite is sourced from PubChem (CID 6421383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).