butyl sulfite

C4H9O3S- — CID 14381799

IUPACbutyl sulfite
SMILESCCCCOS(=O)[O-]
InChIInChI=1S/C4H10O3S/c1-2-3-4-7-8(5)6/h2-4H2,1H3,(H,5,6)/p-1
InChIKeyWPWIITGUAXERBR-UHFFFAOYSA-M
MW137.18 g/mol
LogP0.60
Rot. Bonds4

About butyl sulfite

butyl sulfite (PubChem CID 14381799) has the molecular formula C4H9O3S- and a molecular weight of 137.18 g/mol. Its IUPAC name is butyl sulfite.

Molecular Properties

Compound Namebutyl sulfite
PubChem CID14381799
Molecular FormulaC4H9O3S-
Molecular Weight137.18 g/mol
Exact Mass137.03
IUPAC Namebutyl sulfite
SMILESCCCCOS(=O)[O-]
InChIInChI=1S/C4H10O3S/c1-2-3-4-7-8(5)6/h2-4H2,1H3,(H,5,6)/p-1
InChIKeyWPWIITGUAXERBR-UHFFFAOYSA-M
XLogP0.60
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sulfurous acid, diethyl ester
CID 12197
Sulfuric acid, dipropyl ester
CID 69015
Dipropyl Sulfite
CID 136434
Butyl sulfite
CID 69384
Diisopropyl Sulfite
CID 536816
Butyl sulfate
CID 4437320
Butylperfluorosulphonate
CID 12397778
Sulfuric acid, monobutyl ester, sodium salt (1:1)
CID 23677966
Butyl ethyl sulfate
CID 79979
1-Propoxysulfanyloxypropane
CID 316388
Butyl sulfurochloridate
CID 13310121
Thiobutylate
CID 19906519

Frequently Asked Questions

What is the IUPAC name of butyl sulfite?
The IUPAC name of butyl sulfite (CID 14381799) is butyl sulfite.
What is the SMILES notation for butyl sulfite?
The canonical SMILES for butyl sulfite is CCCCOS(=O)[O-].
What is the InChIKey of butyl sulfite?
The InChIKey is WPWIITGUAXERBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O3S/c1-2-3-4-7-8(5)6/h2-4H2,1H3,(H,5,6)/p-1.
What are the key properties of butyl sulfite?
butyl sulfite has a molecular weight of 137.18 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl sulfite is sourced from PubChem (CID 14381799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).