3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid

C11H13NO2S — CID 89224769

IUPAC3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid
SMILESC=C(C)C(=C)Nc1cccc(S(=O)O)c1
InChIInChI=1S/C11H13NO2S/c1-8(2)9(3)12-10-5-4-6-11(7-10)15(13)14/h4-7,12H,1,3H2,2H3,(H,13,14)
InChIKeyAFNWJTCOSOOFPP-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.77
Rot. Bonds4

About 3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid

3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid (PubChem CID 89224769) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid.

Molecular Properties

Compound Name3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid
PubChem CID89224769
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid
SMILESC=C(C)C(=C)Nc1cccc(S(=O)O)c1
InChIInChI=1S/C11H13NO2S/c1-8(2)9(3)12-10-5-4-6-11(7-10)15(13)14/h4-7,12H,1,3H2,2H3,(H,13,14)
InChIKeyAFNWJTCOSOOFPP-UHFFFAOYSA-N
XLogP2.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid?
The IUPAC name of 3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid (CID 89224769) is 3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid.
What is the SMILES notation for 3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid?
The canonical SMILES for 3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid is C=C(C)C(=C)Nc1cccc(S(=O)O)c1.
What is the InChIKey of 3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid?
The InChIKey is AFNWJTCOSOOFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-8(2)9(3)12-10-5-4-6-11(7-10)15(13)14/h4-7,12H,1,3H2,2H3,(H,13,14).
What are the key properties of 3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid?
3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid has a molecular weight of 223.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbuta-1,3-dien-2-ylamino)benzenesulfinic acid is sourced from PubChem (CID 89224769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).