butane-1-sulfinate

C4H9O2S- — CID 12672758

IUPACbutane-1-sulfinate
SMILESCCCCS(=O)[O-]
InChIInChI=1S/C4H10O2S/c1-2-3-4-7(5)6/h2-4H2,1H3,(H,5,6)/p-1
InChIKeyDCBILZQETXFXAY-UHFFFAOYSA-M
MW121.18 g/mol
LogP0.67
Rot. Bonds3

About butane-1-sulfinate

butane-1-sulfinate (PubChem CID 12672758) has the molecular formula C4H9O2S- and a molecular weight of 121.18 g/mol. Its IUPAC name is butane-1-sulfinate.

Molecular Properties

Compound Namebutane-1-sulfinate
PubChem CID12672758
Molecular FormulaC4H9O2S-
Molecular Weight121.18 g/mol
Exact Mass121.03
IUPAC Namebutane-1-sulfinate
SMILESCCCCS(=O)[O-]
InChIInChI=1S/C4H10O2S/c1-2-3-4-7(5)6/h2-4H2,1H3,(H,5,6)/p-1
InChIKeyDCBILZQETXFXAY-UHFFFAOYSA-M
XLogP0.67
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane-1-sulfinate?
The IUPAC name of butane-1-sulfinate (CID 12672758) is butane-1-sulfinate.
What is the SMILES notation for butane-1-sulfinate?
The canonical SMILES for butane-1-sulfinate is CCCCS(=O)[O-].
What is the InChIKey of butane-1-sulfinate?
The InChIKey is DCBILZQETXFXAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H10O2S/c1-2-3-4-7(5)6/h2-4H2,1H3,(H,5,6)/p-1.
What are the key properties of butane-1-sulfinate?
butane-1-sulfinate has a molecular weight of 121.18 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1-sulfinate is sourced from PubChem (CID 12672758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).