pentyl sulfite

C5H11O3S- — CID 57247159

IUPACpentyl sulfite
SMILESCCCCCOS(=O)[O-]
InChIInChI=1S/C5H12O3S/c1-2-3-4-5-8-9(6)7/h2-5H2,1H3,(H,6,7)/p-1
InChIKeyBSHCWZSYCNXHGJ-UHFFFAOYSA-M
MW151.21 g/mol
LogP0.99
Rot. Bonds5

About pentyl sulfite

pentyl sulfite (PubChem CID 57247159) has the molecular formula C5H11O3S- and a molecular weight of 151.21 g/mol. Its IUPAC name is pentyl sulfite.

Molecular Properties

Compound Namepentyl sulfite
PubChem CID57247159
Molecular FormulaC5H11O3S-
Molecular Weight151.21 g/mol
Exact Mass151.04
IUPAC Namepentyl sulfite
SMILESCCCCCOS(=O)[O-]
InChIInChI=1S/C5H12O3S/c1-2-3-4-5-8-9(6)7/h2-5H2,1H3,(H,6,7)/p-1
InChIKeyBSHCWZSYCNXHGJ-UHFFFAOYSA-M
XLogP0.99
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl sulfite?
The IUPAC name of pentyl sulfite (CID 57247159) is pentyl sulfite.
What is the SMILES notation for pentyl sulfite?
The canonical SMILES for pentyl sulfite is CCCCCOS(=O)[O-].
What is the InChIKey of pentyl sulfite?
The InChIKey is BSHCWZSYCNXHGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12O3S/c1-2-3-4-5-8-9(6)7/h2-5H2,1H3,(H,6,7)/p-1.
What are the key properties of pentyl sulfite?
pentyl sulfite has a molecular weight of 151.21 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl sulfite is sourced from PubChem (CID 57247159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).