2-but-3-en-2-ylsulfanyl-4-methoxyaniline

C11H15NOS — CID 79518217

IUPAC2-but-3-en-2-ylsulfanyl-4-methoxyaniline
SMILESC=CC(C)Sc1cc(OC)ccc1N
InChIInChI=1S/C11H15NOS/c1-4-8(2)14-11-7-9(13-3)5-6-10(11)12/h4-8H,1,12H2,2-3H3
InChIKeyMPWYEEDURJPHAM-UHFFFAOYSA-N
MW209.31 g/mol
LogP2.94
Rot. Bonds4

About 2-but-3-en-2-ylsulfanyl-4-methoxyaniline

2-but-3-en-2-ylsulfanyl-4-methoxyaniline (PubChem CID 79518217) has the molecular formula C11H15NOS and a molecular weight of 209.31 g/mol. Its IUPAC name is 2-but-3-en-2-ylsulfanyl-4-methoxyaniline.

Molecular Properties

Compound Name2-but-3-en-2-ylsulfanyl-4-methoxyaniline
PubChem CID79518217
Molecular FormulaC11H15NOS
Molecular Weight209.31 g/mol
Exact Mass209.09
IUPAC Name2-but-3-en-2-ylsulfanyl-4-methoxyaniline
SMILESC=CC(C)Sc1cc(OC)ccc1N
InChIInChI=1S/C11H15NOS/c1-4-8(2)14-11-7-9(13-3)5-6-10(11)12/h4-8H,1,12H2,2-3H3
InChIKeyMPWYEEDURJPHAM-UHFFFAOYSA-N
XLogP2.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-but-3-en-2-ylsulfanyl-4-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-2-(1-phenylethylsulfanyl)aniline
CID 79518054
2-(2-amino-5-methoxyphenyl)sulfanylpropanenitrile
CID 79518067
2-(2-fluoroethylsulfanyl)-4-methoxyaniline
CID 80693918
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175
2-(2-amino-5-methoxyphenyl)sulfanyl-N-cyclopropylpropanamide
CID 79518105
ethyl 2-(2-amino-5-methoxyphenyl)sulfanylbutanoate
CID 79511079
6-(2-amino-5-methoxyphenyl)sulfanylhexan-1-ol
CID 107703997
1-amino-4-methoxy-2-sulfosulfanylbenzene
CID 130155226
2-(2-amino-5-methoxyphenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 79515202
2-cyclopentylsulfanyl-4-methoxyaniline
CID 79518058
(2S,3S)-3-(2-amino-5-methoxyphenyl)sulfanyl-2-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10473007
3-(2-amino-5-methoxyphenyl)sulfanyl-N-propan-2-ylpropanamide
CID 79518648

Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-ylsulfanyl-4-methoxyaniline?
The IUPAC name of 2-but-3-en-2-ylsulfanyl-4-methoxyaniline (CID 79518217) is 2-but-3-en-2-ylsulfanyl-4-methoxyaniline.
What is the SMILES notation for 2-but-3-en-2-ylsulfanyl-4-methoxyaniline?
The canonical SMILES for 2-but-3-en-2-ylsulfanyl-4-methoxyaniline is C=CC(C)Sc1cc(OC)ccc1N.
What is the InChIKey of 2-but-3-en-2-ylsulfanyl-4-methoxyaniline?
The InChIKey is MPWYEEDURJPHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS/c1-4-8(2)14-11-7-9(13-3)5-6-10(11)12/h4-8H,1,12H2,2-3H3.
What are the key properties of 2-but-3-en-2-ylsulfanyl-4-methoxyaniline?
2-but-3-en-2-ylsulfanyl-4-methoxyaniline has a molecular weight of 209.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-ylsulfanyl-4-methoxyaniline is sourced from PubChem (CID 79518217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).