butane-2-sulfinic acid

C4H10O2S — CID 12672761

IUPACbutane-2-sulfinic acid
SMILESCCC(C)S(=O)O
InChIInChI=1S/C4H10O2S/c1-3-4(2)7(5)6/h4H,3H2,1-2H3,(H,5,6)
InChIKeyWTURIZHKIYDUAN-UHFFFAOYSA-N
MW122.19 g/mol
LogP1.01
Rot. Bonds2

About butane-2-sulfinic acid

butane-2-sulfinic acid (PubChem CID 12672761) has the molecular formula C4H10O2S and a molecular weight of 122.19 g/mol. Its IUPAC name is butane-2-sulfinic acid.

Molecular Properties

Compound Namebutane-2-sulfinic acid
PubChem CID12672761
Molecular FormulaC4H10O2S
Molecular Weight122.19 g/mol
Exact Mass122.04
IUPAC Namebutane-2-sulfinic acid
SMILESCCC(C)S(=O)O
InChIInChI=1S/C4H10O2S/c1-3-4(2)7(5)6/h4H,3H2,1-2H3,(H,5,6)
InChIKeyWTURIZHKIYDUAN-UHFFFAOYSA-N
XLogP1.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-2-sulfinic acid?
The IUPAC name of butane-2-sulfinic acid (CID 12672761) is butane-2-sulfinic acid.
What is the SMILES notation for butane-2-sulfinic acid?
The canonical SMILES for butane-2-sulfinic acid is CCC(C)S(=O)O.
What is the InChIKey of butane-2-sulfinic acid?
The InChIKey is WTURIZHKIYDUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2S/c1-3-4(2)7(5)6/h4H,3H2,1-2H3,(H,5,6).
What are the key properties of butane-2-sulfinic acid?
butane-2-sulfinic acid has a molecular weight of 122.19 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane-2-sulfinic acid is sourced from PubChem (CID 12672761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).