pentan-3-yl sulfite

C5H11O3S- — CID 57040863

IUPACpentan-3-yl sulfite
SMILESCCC(CC)OS(=O)[O-]
InChIInChI=1S/C5H12O3S/c1-3-5(4-2)8-9(6)7/h5H,3-4H2,1-2H3,(H,6,7)/p-1
InChIKeyGBIUDPHNUFGFJF-UHFFFAOYSA-M
MW151.21 g/mol
LogP0.99
Rot. Bonds4

About pentan-3-yl sulfite

pentan-3-yl sulfite (PubChem CID 57040863) has the molecular formula C5H11O3S- and a molecular weight of 151.21 g/mol. Its IUPAC name is pentan-3-yl sulfite.

Molecular Properties

Compound Namepentan-3-yl sulfite
PubChem CID57040863
Molecular FormulaC5H11O3S-
Molecular Weight151.21 g/mol
Exact Mass151.04
IUPAC Namepentan-3-yl sulfite
SMILESCCC(CC)OS(=O)[O-]
InChIInChI=1S/C5H12O3S/c1-3-5(4-2)8-9(6)7/h5H,3-4H2,1-2H3,(H,6,7)/p-1
InChIKeyGBIUDPHNUFGFJF-UHFFFAOYSA-M
XLogP0.99
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decan-3-yl sulfite
CID 57298469
1-hydroxypropyl sulfite
CID 20545655
4-methylpentan-2-yl sulfite
CID 57157047
1-aminopropan-2-yl sulfite
CID 174396129
1-chloropentyl sulfite
CID 174423721
CID 87376343
CID 87376343
hexan-3-yl hydrogen sulfite
CID 57267799
1-methoxybutan-2-yl methanesulfinate
CID 123369525
propane sulfite
CID 21270602
4-oxo-4-pentan-3-yloxybutane-1-sulfinate
CID 91429942
dibutan-2-yl sulfite
CID 545722
zinc bis(butane-2-sulfinate)
CID 88826639

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl sulfite?
The IUPAC name of pentan-3-yl sulfite (CID 57040863) is pentan-3-yl sulfite.
What is the SMILES notation for pentan-3-yl sulfite?
The canonical SMILES for pentan-3-yl sulfite is CCC(CC)OS(=O)[O-].
What is the InChIKey of pentan-3-yl sulfite?
The InChIKey is GBIUDPHNUFGFJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O3S/c1-3-5(4-2)8-9(6)7/h5H,3-4H2,1-2H3,(H,6,7)/p-1.
What are the key properties of pentan-3-yl sulfite?
pentan-3-yl sulfite has a molecular weight of 151.21 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl sulfite is sourced from PubChem (CID 57040863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).