butyl hexyl sulfite

C10H22O3S — CID 6420813

IUPACbutyl hexyl sulfite
SMILESCCCCCCOS(=O)OCCCC
InChIInChI=1S/C10H22O3S/c1-3-5-7-8-10-13-14(11)12-9-6-4-2/h3-10H2,1-2H3
InChIKeyGUQZPBBRYGCRRR-UHFFFAOYSA-N
MW222.35 g/mol
LogP2.98
Rot. Bonds10

About butyl hexyl sulfite

butyl hexyl sulfite (PubChem CID 6420813) has the molecular formula C10H22O3S and a molecular weight of 222.35 g/mol. Its IUPAC name is butyl hexyl sulfite.

Molecular Properties

Compound Namebutyl hexyl sulfite
PubChem CID6420813
Molecular FormulaC10H22O3S
Molecular Weight222.35 g/mol
Exact Mass222.13
IUPAC Namebutyl hexyl sulfite
SMILESCCCCCCOS(=O)OCCCC
InChIInChI=1S/C10H22O3S/c1-3-5-7-8-10-13-14(11)12-9-6-4-2/h3-10H2,1-2H3
InChIKeyGUQZPBBRYGCRRR-UHFFFAOYSA-N
XLogP2.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl hexyl sulfite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl hexyl sulfite?
The IUPAC name of butyl hexyl sulfite (CID 6420813) is butyl hexyl sulfite.
What is the SMILES notation for butyl hexyl sulfite?
The canonical SMILES for butyl hexyl sulfite is CCCCCCOS(=O)OCCCC.
What is the InChIKey of butyl hexyl sulfite?
The InChIKey is GUQZPBBRYGCRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3S/c1-3-5-7-8-10-13-14(11)12-9-6-4-2/h3-10H2,1-2H3.
What are the key properties of butyl hexyl sulfite?
butyl hexyl sulfite has a molecular weight of 222.35 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hexyl sulfite is sourced from PubChem (CID 6420813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).