3-methoxy-4-(2-methylidenebutylsulfanyl)aniline

C12H17NOS — CID 79830261

IUPAC3-methoxy-4-(2-methylidenebutylsulfanyl)aniline
SMILESC=C(CC)CSc1ccc(N)cc1OC
InChIInChI=1S/C12H17NOS/c1-4-9(2)8-15-12-6-5-10(13)7-11(12)14-3/h5-7H,2,4,8,13H2,1,3H3
InChIKeyMCWOXXGBHMWQLJ-UHFFFAOYSA-N
MW223.34 g/mol
LogP3.34
Rot. Bonds5

About 3-methoxy-4-(2-methylidenebutylsulfanyl)aniline

3-methoxy-4-(2-methylidenebutylsulfanyl)aniline (PubChem CID 79830261) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-methoxy-4-(2-methylidenebutylsulfanyl)aniline.

Molecular Properties

Compound Name3-methoxy-4-(2-methylidenebutylsulfanyl)aniline
PubChem CID79830261
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-methoxy-4-(2-methylidenebutylsulfanyl)aniline
SMILESC=C(CC)CSc1ccc(N)cc1OC
InChIInChI=1S/C12H17NOS/c1-4-9(2)8-15-12-6-5-10(13)7-11(12)14-3/h5-7H,2,4,8,13H2,1,3H3
InChIKeyMCWOXXGBHMWQLJ-UHFFFAOYSA-N
XLogP3.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 53.34
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'}

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Related Compounds

propan-2-yl 2-(4-amino-2-methoxyphenyl)sulfanylacetate
CID 79823041
4-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methoxyaniline
CID 79830533
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
4-decylsulfanyl-3-methoxyaniline
CID 79829813
4-hexylsulfanyl-3-methoxyaniline
CID 79830446
3-(4-amino-2-methoxyphenyl)sulfanylpropane-1,2-diol
CID 82849724
2-(4-amino-2-methoxyphenyl)sulfanyl-N-cyclopropyl-N-ethylacetamide
CID 79822776
5-methyl-2-(2-methylidenebutylsulfanyl)aniline
CID 66044046
3-methoxy-4-(2-propoxyethylsulfanyl)aniline
CID 106453405
2-(4-amino-2-methoxyphenyl)sulfanyl-N-(3-methylbutyl)acetamide
CID 79830616
methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate
CID 79829730

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-methylidenebutylsulfanyl)aniline?
The IUPAC name of 3-methoxy-4-(2-methylidenebutylsulfanyl)aniline (CID 79830261) is 3-methoxy-4-(2-methylidenebutylsulfanyl)aniline.
What is the SMILES notation for 3-methoxy-4-(2-methylidenebutylsulfanyl)aniline?
The canonical SMILES for 3-methoxy-4-(2-methylidenebutylsulfanyl)aniline is C=C(CC)CSc1ccc(N)cc1OC.
What is the InChIKey of 3-methoxy-4-(2-methylidenebutylsulfanyl)aniline?
The InChIKey is MCWOXXGBHMWQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-4-9(2)8-15-12-6-5-10(13)7-11(12)14-3/h5-7H,2,4,8,13H2,1,3H3.
What are the key properties of 3-methoxy-4-(2-methylidenebutylsulfanyl)aniline?
3-methoxy-4-(2-methylidenebutylsulfanyl)aniline has a molecular weight of 223.34 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-methylidenebutylsulfanyl)aniline is sourced from PubChem (CID 79830261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).