buta-1,3-dien-2-yl hydrogen sulfite

C4H6O3S — CID 141209681

IUPACbuta-1,3-dien-2-yl hydrogen sulfite
SMILESC=CC(=C)OS(=O)O
InChIInChI=1S/C4H6O3S/c1-3-4(2)7-8(5)6/h3H,1-2H2,(H,5,6)
InChIKeyKSLNQNHQWFLUGC-UHFFFAOYSA-N
MW134.16 g/mol
LogP0.84
Rot. Bonds3

About buta-1,3-dien-2-yl hydrogen sulfite

buta-1,3-dien-2-yl hydrogen sulfite (PubChem CID 141209681) has the molecular formula C4H6O3S and a molecular weight of 134.16 g/mol. Its IUPAC name is buta-1,3-dien-2-yl hydrogen sulfite.

Molecular Properties

Compound Namebuta-1,3-dien-2-yl hydrogen sulfite
PubChem CID141209681
Molecular FormulaC4H6O3S
Molecular Weight134.16 g/mol
Exact Mass134.00
IUPAC Namebuta-1,3-dien-2-yl hydrogen sulfite
SMILESC=CC(=C)OS(=O)O
InChIInChI=1S/C4H6O3S/c1-3-4(2)7-8(5)6/h3H,1-2H2,(H,5,6)
InChIKeyKSLNQNHQWFLUGC-UHFFFAOYSA-N
XLogP0.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sulfino 2-methylidenepent-4-enoate
CID 122573770
2-sulfinooxyprop-2-enoic acid
CID 57470506
disulfino (Z)-but-2-enedioate
CID 174905476
ethene;ethenyl hydrogen sulfite
CID 87173338
1-buta-1,3-dien-2-yloxyheptane-4-sulfinic acid
CID 89080100
buta-1,3-dien-2-yloxyphosphane
CID 126732441
O-sulfino N-prop-2-enylcarbamothioate
CID 134111868
buta-1,3-dien-2-yl acetate
CID 13155985
2-[2-[2-[2-[2-[2-[2-(2-buta-1,3-dien-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 166932546
prop-2-enamide;ruthenium
CID 90254548
3-oxopent-4-enyl hydrogen sulfite
CID 91149709
acetaldehyde;amino hydrogen sulfite
CID 87411142

Frequently Asked Questions

What is the IUPAC name of buta-1,3-dien-2-yl hydrogen sulfite?
The IUPAC name of buta-1,3-dien-2-yl hydrogen sulfite (CID 141209681) is buta-1,3-dien-2-yl hydrogen sulfite.
What is the SMILES notation for buta-1,3-dien-2-yl hydrogen sulfite?
The canonical SMILES for buta-1,3-dien-2-yl hydrogen sulfite is C=CC(=C)OS(=O)O.
What is the InChIKey of buta-1,3-dien-2-yl hydrogen sulfite?
The InChIKey is KSLNQNHQWFLUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3S/c1-3-4(2)7-8(5)6/h3H,1-2H2,(H,5,6).
What are the key properties of buta-1,3-dien-2-yl hydrogen sulfite?
buta-1,3-dien-2-yl hydrogen sulfite has a molecular weight of 134.16 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-dien-2-yl hydrogen sulfite is sourced from PubChem (CID 141209681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).