5-methyl-2-(2-methylidenebutylsulfanyl)aniline

C12H17NS — CID 66044046

IUPAC5-methyl-2-(2-methylidenebutylsulfanyl)aniline
SMILESC=C(CC)CSc1ccc(C)cc1N
InChIInChI=1S/C12H17NS/c1-4-9(2)8-14-12-6-5-10(3)7-11(12)13/h5-7H,2,4,8,13H2,1,3H3
InChIKeyBCQFUBFZEUBGLR-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.64
Rot. Bonds4

About 5-methyl-2-(2-methylidenebutylsulfanyl)aniline

5-methyl-2-(2-methylidenebutylsulfanyl)aniline (PubChem CID 66044046) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 5-methyl-2-(2-methylidenebutylsulfanyl)aniline.

Molecular Properties

Compound Name5-methyl-2-(2-methylidenebutylsulfanyl)aniline
PubChem CID66044046
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name5-methyl-2-(2-methylidenebutylsulfanyl)aniline
SMILESC=C(CC)CSc1ccc(C)cc1N
InChIInChI=1S/C12H17NS/c1-4-9(2)8-14-12-6-5-10(3)7-11(12)13/h5-7H,2,4,8,13H2,1,3H3
InChIKeyBCQFUBFZEUBGLR-UHFFFAOYSA-N
XLogP3.64
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylidenebutylsulfanyl)aniline?
The IUPAC name of 5-methyl-2-(2-methylidenebutylsulfanyl)aniline (CID 66044046) is 5-methyl-2-(2-methylidenebutylsulfanyl)aniline.
What is the SMILES notation for 5-methyl-2-(2-methylidenebutylsulfanyl)aniline?
The canonical SMILES for 5-methyl-2-(2-methylidenebutylsulfanyl)aniline is C=C(CC)CSc1ccc(C)cc1N.
What is the InChIKey of 5-methyl-2-(2-methylidenebutylsulfanyl)aniline?
The InChIKey is BCQFUBFZEUBGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-4-9(2)8-14-12-6-5-10(3)7-11(12)13/h5-7H,2,4,8,13H2,1,3H3.
What are the key properties of 5-methyl-2-(2-methylidenebutylsulfanyl)aniline?
5-methyl-2-(2-methylidenebutylsulfanyl)aniline has a molecular weight of 207.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylidenebutylsulfanyl)aniline is sourced from PubChem (CID 66044046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).