4-(4-methylanilino)butane-1-sulfinic acid

C11H17NO2S — CID 143223899

IUPAC4-(4-methylanilino)butane-1-sulfinic acid
SMILESCc1ccc(NCCCCS(=O)O)cc1
InChIInChI=1S/C11H17NO2S/c1-10-4-6-11(7-5-10)12-8-2-3-9-15(13)14/h4-7,12H,2-3,8-9H2,1H3,(H,13,14)
InChIKeyGSVVANTUCJMAKI-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.41
Rot. Bonds6

About 4-(4-methylanilino)butane-1-sulfinic acid

4-(4-methylanilino)butane-1-sulfinic acid (PubChem CID 143223899) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-(4-methylanilino)butane-1-sulfinic acid.

Molecular Properties

Compound Name4-(4-methylanilino)butane-1-sulfinic acid
PubChem CID143223899
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name4-(4-methylanilino)butane-1-sulfinic acid
SMILESCc1ccc(NCCCCS(=O)O)cc1
InChIInChI=1S/C11H17NO2S/c1-10-4-6-11(7-5-10)12-8-2-3-9-15(13)14/h4-7,12H,2-3,8-9H2,1H3,(H,13,14)
InChIKeyGSVVANTUCJMAKI-UHFFFAOYSA-N
XLogP2.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-octylaniline
CID 11816856
5-(4-methylanilino)pentanal
CID 89217806
4-(pentylamino)benzenesulfinic acid
CID 68856281
6-(4-methylanilino)hexyl acetate
CID 142531812
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
2,2-dimethyl-N-[3-(4-methylanilino)propyl]propanamide
CID 10634314
3-[4-(7-tert-butylsulfonylheptyl)anilino]propane-1-sulfinic acid
CID 59545381
2-[4-(4-methylanilino)butoxy]propanoic acid
CID 141000760
1-methyl-4-(sulfinoamino)benzene
CID 19072501
2-(4-methylanilino)ethanethiol
CID 13460852
3-(4-methylanilino)-N-pentylpropanamide
CID 109032122
N'-hydroxy-4-(4-methylanilino)butanimidamide
CID 77025485

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylanilino)butane-1-sulfinic acid?
The IUPAC name of 4-(4-methylanilino)butane-1-sulfinic acid (CID 143223899) is 4-(4-methylanilino)butane-1-sulfinic acid.
What is the SMILES notation for 4-(4-methylanilino)butane-1-sulfinic acid?
The canonical SMILES for 4-(4-methylanilino)butane-1-sulfinic acid is Cc1ccc(NCCCCS(=O)O)cc1.
What is the InChIKey of 4-(4-methylanilino)butane-1-sulfinic acid?
The InChIKey is GSVVANTUCJMAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-10-4-6-11(7-5-10)12-8-2-3-9-15(13)14/h4-7,12H,2-3,8-9H2,1H3,(H,13,14).
What are the key properties of 4-(4-methylanilino)butane-1-sulfinic acid?
4-(4-methylanilino)butane-1-sulfinic acid has a molecular weight of 227.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylanilino)butane-1-sulfinic acid is sourced from PubChem (CID 143223899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).