4-methoxybutane-2-sulfinic acid

C5H12O3S — CID 165449542

IUPAC4-methoxybutane-2-sulfinic acid
SMILESCOCCC(C)S(=O)O
InChIInChI=1S/C5H12O3S/c1-5(9(6)7)3-4-8-2/h5H,3-4H2,1-2H3,(H,6,7)
InChIKeyKLTHIIGRBNRRNZ-UHFFFAOYSA-N
MW152.21 g/mol
LogP0.63
Rot. Bonds4

About 4-methoxybutane-2-sulfinic acid

4-methoxybutane-2-sulfinic acid (PubChem CID 165449542) has the molecular formula C5H12O3S and a molecular weight of 152.21 g/mol. Its IUPAC name is 4-methoxybutane-2-sulfinic acid.

Molecular Properties

Compound Name4-methoxybutane-2-sulfinic acid
PubChem CID165449542
Molecular FormulaC5H12O3S
Molecular Weight152.21 g/mol
Exact Mass152.05
IUPAC Name4-methoxybutane-2-sulfinic acid
SMILESCOCCC(C)S(=O)O
InChIInChI=1S/C5H12O3S/c1-5(9(6)7)3-4-8-2/h5H,3-4H2,1-2H3,(H,6,7)
InChIKeyKLTHIIGRBNRRNZ-UHFFFAOYSA-N
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.21
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methoxybutane-2-sulfinyl chloride
CID 165452607
(2S)-1-aminopropane-2-sulfinic acid
CID 167729808
butane-2-sulfinic acid
CID 12672761
1-hydroxypropane-2-sulfinic acid
CID 57120946
ethane;1-methoxy-3-methylbutane
CID 144580604
azane;4-methoxy-2-methylbutanoic acid
CID 174560200
carbonic acid;3-chloro-1-methoxybutane
CID 86749865
dipropan-2-yl 2-(4-methoxybutan-2-yl)propanedioate
CID 116500640
1-sulfanylethanesulfinic acid
CID 57298371
2-hydroxy-6-methoxy-4-methylhexan-3-one
CID 103451528
6-methoxy-3,4-dimethylhexanoic acid
CID 116500421
2-[4-methoxybutan-2-yl(2-methoxyethyl)amino]acetic acid
CID 65067403

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutane-2-sulfinic acid?
The IUPAC name of 4-methoxybutane-2-sulfinic acid (CID 165449542) is 4-methoxybutane-2-sulfinic acid.
What is the SMILES notation for 4-methoxybutane-2-sulfinic acid?
The canonical SMILES for 4-methoxybutane-2-sulfinic acid is COCCC(C)S(=O)O.
What is the InChIKey of 4-methoxybutane-2-sulfinic acid?
The InChIKey is KLTHIIGRBNRRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S/c1-5(9(6)7)3-4-8-2/h5H,3-4H2,1-2H3,(H,6,7).
What are the key properties of 4-methoxybutane-2-sulfinic acid?
4-methoxybutane-2-sulfinic acid has a molecular weight of 152.21 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutane-2-sulfinic acid is sourced from PubChem (CID 165449542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).