2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline

C13H21NS — CID 107748659

IUPAC2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
SMILESCc1c(N)cccc1CSC(C)C(C)C
InChIInChI=1S/C13H21NS/c1-9(2)11(4)15-8-12-6-5-7-13(14)10(12)3/h5-7,9,11H,8,14H2,1-4H3
InChIKeyKCLIPEBLDGHXIS-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.85
Rot. Bonds4

About 2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline

2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline (PubChem CID 107748659) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
PubChem CID107748659
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
SMILESCc1c(N)cccc1CSC(C)C(C)C
InChIInChI=1S/C13H21NS/c1-9(2)11(4)15-8-12-6-5-7-13(14)10(12)3/h5-7,9,11H,8,14H2,1-4H3
InChIKeyKCLIPEBLDGHXIS-UHFFFAOYSA-N
XLogP3.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline?
The IUPAC name of 2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline (CID 107748659) is 2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline is Cc1c(N)cccc1CSC(C)C(C)C.
What is the InChIKey of 2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline?
The InChIKey is KCLIPEBLDGHXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-9(2)11(4)15-8-12-6-5-7-13(14)10(12)3/h5-7,9,11H,8,14H2,1-4H3.
What are the key properties of 2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline?
2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline has a molecular weight of 223.38 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 107748659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).