1-hydroxypropane-2-sulfinic acid

C3H8O3S — CID 57120946

IUPAC1-hydroxypropane-2-sulfinic acid
SMILESCC(CO)S(=O)O
InChIInChI=1S/C3H8O3S/c1-3(2-4)7(5)6/h3-4H,2H2,1H3,(H,5,6)
InChIKeyQCBKWPYQBVRMGS-UHFFFAOYSA-N
MW124.16 g/mol
LogP-0.41
Rot. Bonds2

About 1-hydroxypropane-2-sulfinic acid

1-hydroxypropane-2-sulfinic acid (PubChem CID 57120946) has the molecular formula C3H8O3S and a molecular weight of 124.16 g/mol. Its IUPAC name is 1-hydroxypropane-2-sulfinic acid.

Molecular Properties

Compound Name1-hydroxypropane-2-sulfinic acid
PubChem CID57120946
Molecular FormulaC3H8O3S
Molecular Weight124.16 g/mol
Exact Mass124.02
IUPAC Name1-hydroxypropane-2-sulfinic acid
SMILESCC(CO)S(=O)O
InChIInChI=1S/C3H8O3S/c1-3(2-4)7(5)6/h3-4H,2H2,1H3,(H,5,6)
InChIKeyQCBKWPYQBVRMGS-UHFFFAOYSA-N
XLogP-0.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.16
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butane-2-sulfinic acid
CID 12672761
(2S)-1-aminopropane-2-sulfinic acid
CID 167729808
4-methoxybutane-2-sulfinic acid
CID 165449542
ethane-1,1-disulfinic acid
CID 56623500
1-sulfanylethanesulfinic acid
CID 57298371
2,7-dimethyloctane-3,6-disulfinic acid
CID 57011759
4-carbamoylhexane-2-sulfinic acid
CID 58120546
CID 88840644
CID 88840644
1-trimethylsilylethanesulfinic acid
CID 12705343
1,2-dichloropropane-1-sulfinic acid
CID 174269060
nitroxyl;propane-1,2-diol
CID 175455323
lanthanum;tris(2-methylpropan-1-ol)
CID 140708551

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropane-2-sulfinic acid?
The IUPAC name of 1-hydroxypropane-2-sulfinic acid (CID 57120946) is 1-hydroxypropane-2-sulfinic acid.
What is the SMILES notation for 1-hydroxypropane-2-sulfinic acid?
The canonical SMILES for 1-hydroxypropane-2-sulfinic acid is CC(CO)S(=O)O.
What is the InChIKey of 1-hydroxypropane-2-sulfinic acid?
The InChIKey is QCBKWPYQBVRMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O3S/c1-3(2-4)7(5)6/h3-4H,2H2,1H3,(H,5,6).
What are the key properties of 1-hydroxypropane-2-sulfinic acid?
1-hydroxypropane-2-sulfinic acid has a molecular weight of 124.16 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropane-2-sulfinic acid is sourced from PubChem (CID 57120946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).