2-hydroxy-4-methylpentane-1-sulfinic acid

C6H14O3S — CID 121277804

IUPAC2-hydroxy-4-methylpentane-1-sulfinic acid
SMILESCC(C)CC(O)CS(=O)O
InChIInChI=1S/C6H14O3S/c1-5(2)3-6(7)4-10(8)9/h5-7H,3-4H2,1-2H3,(H,8,9)
InChIKeyGVTBGKKEQRLBLY-UHFFFAOYSA-N
MW166.24 g/mol
LogP0.62
Rot. Bonds4

About 2-hydroxy-4-methylpentane-1-sulfinic acid

2-hydroxy-4-methylpentane-1-sulfinic acid (PubChem CID 121277804) has the molecular formula C6H14O3S and a molecular weight of 166.24 g/mol. Its IUPAC name is 2-hydroxy-4-methylpentane-1-sulfinic acid.

Molecular Properties

Compound Name2-hydroxy-4-methylpentane-1-sulfinic acid
PubChem CID121277804
Molecular FormulaC6H14O3S
Molecular Weight166.24 g/mol
Exact Mass166.07
IUPAC Name2-hydroxy-4-methylpentane-1-sulfinic acid
SMILESCC(C)CC(O)CS(=O)O
InChIInChI=1S/C6H14O3S/c1-5(2)3-6(7)4-10(8)9/h5-7H,3-4H2,1-2H3,(H,8,9)
InChIKeyGVTBGKKEQRLBLY-UHFFFAOYSA-N
XLogP0.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.24
LogP ≤ 50.62
H-Bond Donors ≤ 52
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 2-hydroxy-4-methylpentane-1-sulfinic acid?
The IUPAC name of 2-hydroxy-4-methylpentane-1-sulfinic acid (CID 121277804) is 2-hydroxy-4-methylpentane-1-sulfinic acid.
What is the SMILES notation for 2-hydroxy-4-methylpentane-1-sulfinic acid?
The canonical SMILES for 2-hydroxy-4-methylpentane-1-sulfinic acid is CC(C)CC(O)CS(=O)O.
What is the InChIKey of 2-hydroxy-4-methylpentane-1-sulfinic acid?
The InChIKey is GVTBGKKEQRLBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S/c1-5(2)3-6(7)4-10(8)9/h5-7H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 2-hydroxy-4-methylpentane-1-sulfinic acid?
2-hydroxy-4-methylpentane-1-sulfinic acid has a molecular weight of 166.24 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylpentane-1-sulfinic acid is sourced from PubChem (CID 121277804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).