3-methylbutyl hydrogen sulfite

C5H12O3S — CID 22742081

IUPAC3-methylbutyl hydrogen sulfite
SMILESCC(C)CCOS(=O)O
InChIInChI=1S/C5H12O3S/c1-5(2)3-4-8-9(6)7/h5H,3-4H2,1-2H3,(H,6,7)
InChIKeyYYRQOXOIZXLSAL-UHFFFAOYSA-N
MW152.21 g/mol
LogP1.19
Rot. Bonds4

About 3-methylbutyl hydrogen sulfite

3-methylbutyl hydrogen sulfite (PubChem CID 22742081) has the molecular formula C5H12O3S and a molecular weight of 152.21 g/mol. Its IUPAC name is 3-methylbutyl hydrogen sulfite.

Molecular Properties

Compound Name3-methylbutyl hydrogen sulfite
PubChem CID22742081
Molecular FormulaC5H12O3S
Molecular Weight152.21 g/mol
Exact Mass152.05
IUPAC Name3-methylbutyl hydrogen sulfite
SMILESCC(C)CCOS(=O)O
InChIInChI=1S/C5H12O3S/c1-5(2)3-4-8-9(6)7/h5H,3-4H2,1-2H3,(H,6,7)
InChIKeyYYRQOXOIZXLSAL-UHFFFAOYSA-N
XLogP1.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.21
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methylbutyl hydrogen sulfite with MolForge

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

Launch Full Analysis

Related Compounds

10-methylundecyl hydrogen sulfite
CID 175162504
3-ethylhexyl hydrogen sulfite
CID 174958639
2-hydroxyethyl hydrogen sulfite
CID 6914275
3-methylbutoxysilane
CID 123427672
3-methylbutyl nitrite;nitrous acid
CID 89396637
carbanide;3-methylbutane-1-sulfinic acid;yttrium
CID 20602902
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 2-hydroxybutanoate
CID 14923813
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
[(E)-but-2-enyl] hydrogen sulfite
CID 87156182
3-methyl-1-[2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 118631027
gallane;3-methyl-1-(3-methylbutoxy)butane
CID 174967258

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl hydrogen sulfite?
The IUPAC name of 3-methylbutyl hydrogen sulfite (CID 22742081) is 3-methylbutyl hydrogen sulfite.
What is the SMILES notation for 3-methylbutyl hydrogen sulfite?
The canonical SMILES for 3-methylbutyl hydrogen sulfite is CC(C)CCOS(=O)O.
What is the InChIKey of 3-methylbutyl hydrogen sulfite?
The InChIKey is YYRQOXOIZXLSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-5(2)3-4-8-9(6)7/h5H,3-4H2,1-2H3,(H,6,7).
What are the key properties of 3-methylbutyl hydrogen sulfite?
3-methylbutyl hydrogen sulfite has a molecular weight of 152.21 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl hydrogen sulfite is sourced from PubChem (CID 22742081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).