methyl 4-(3-methylsulfanylanilino)butanoate

C12H17NO2S — CID 43377793

IUPACmethyl 4-(3-methylsulfanylanilino)butanoate
SMILESCOC(=O)CCCNc1cccc(SC)c1
InChIInChI=1S/C12H17NO2S/c1-15-12(14)7-4-8-13-10-5-3-6-11(9-10)16-2/h3,5-6,9,13H,4,7-8H2,1-2H3
InChIKeyRCTKBAGHNMENJL-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.77
Rot. Bonds6

About methyl 4-(3-methylsulfanylanilino)butanoate

methyl 4-(3-methylsulfanylanilino)butanoate (PubChem CID 43377793) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 4-(3-methylsulfanylanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-methylsulfanylanilino)butanoate
PubChem CID43377793
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 4-(3-methylsulfanylanilino)butanoate
SMILESCOC(=O)CCCNc1cccc(SC)c1
InChIInChI=1S/C12H17NO2S/c1-15-12(14)7-4-8-13-10-5-3-6-11(9-10)16-2/h3,5-6,9,13H,4,7-8H2,1-2H3
InChIKeyRCTKBAGHNMENJL-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(3-methylsulfanylanilino)propanamide
CID 62324761
methyl 4-(3,4-difluoroanilino)butanoate
CID 43377896
methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate
CID 115461388
N-dodecyl-3-methylsulfanylaniline
CID 63489797
methyl 4-(3-fluoro-4-methoxyanilino)butanoate
CID 43380727
3-methylsulfanyl-N-[3-(2,2,2-trifluoroethoxy)propyl]aniline
CID 54961605
N-methyl-2-(3-methylsulfanylanilino)acetamide
CID 28568297
methyl 4-(2-fluoroanilino)butanoate
CID 43377911
ethane;methyl 4-(4-methylanilino)butanoate
CID 170958107
3-methylsulfanyl-N-(2-phenylsulfanylethyl)aniline
CID 79212652
methyl 4-(2,4-difluoroanilino)butanoate
CID 43377916
methyl 4-(2,5-difluoroanilino)butanoate
CID 43377845

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methylsulfanylanilino)butanoate?
The IUPAC name of methyl 4-(3-methylsulfanylanilino)butanoate (CID 43377793) is methyl 4-(3-methylsulfanylanilino)butanoate.
What is the SMILES notation for methyl 4-(3-methylsulfanylanilino)butanoate?
The canonical SMILES for methyl 4-(3-methylsulfanylanilino)butanoate is COC(=O)CCCNc1cccc(SC)c1.
What is the InChIKey of methyl 4-(3-methylsulfanylanilino)butanoate?
The InChIKey is RCTKBAGHNMENJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-15-12(14)7-4-8-13-10-5-3-6-11(9-10)16-2/h3,5-6,9,13H,4,7-8H2,1-2H3.
What are the key properties of methyl 4-(3-methylsulfanylanilino)butanoate?
methyl 4-(3-methylsulfanylanilino)butanoate has a molecular weight of 239.34 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methylsulfanylanilino)butanoate is sourced from PubChem (CID 43377793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).