3-but-3-en-2-ylsulfanyl-2-methylaniline

C11H15NS — CID 79143449

IUPAC3-but-3-en-2-ylsulfanyl-2-methylaniline
SMILESC=CC(C)Sc1cccc(N)c1C
InChIInChI=1S/C11H15NS/c1-4-8(2)13-11-7-5-6-10(12)9(11)3/h4-8H,1,12H2,2-3H3
InChIKeyXHEBCXCRNIANJR-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.24
Rot. Bonds3

About 3-but-3-en-2-ylsulfanyl-2-methylaniline

3-but-3-en-2-ylsulfanyl-2-methylaniline (PubChem CID 79143449) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 3-but-3-en-2-ylsulfanyl-2-methylaniline.

Molecular Properties

Compound Name3-but-3-en-2-ylsulfanyl-2-methylaniline
PubChem CID79143449
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name3-but-3-en-2-ylsulfanyl-2-methylaniline
SMILESC=CC(C)Sc1cccc(N)c1C
InChIInChI=1S/C11H15NS/c1-4-8(2)13-11-7-5-6-10(12)9(11)3/h4-8H,1,12H2,2-3H3
InChIKeyXHEBCXCRNIANJR-UHFFFAOYSA-N
XLogP3.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.24
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 3-but-3-en-2-ylsulfanyl-2-methylaniline?
The IUPAC name of 3-but-3-en-2-ylsulfanyl-2-methylaniline (CID 79143449) is 3-but-3-en-2-ylsulfanyl-2-methylaniline.
What is the SMILES notation for 3-but-3-en-2-ylsulfanyl-2-methylaniline?
The canonical SMILES for 3-but-3-en-2-ylsulfanyl-2-methylaniline is C=CC(C)Sc1cccc(N)c1C.
What is the InChIKey of 3-but-3-en-2-ylsulfanyl-2-methylaniline?
The InChIKey is XHEBCXCRNIANJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-4-8(2)13-11-7-5-6-10(12)9(11)3/h4-8H,1,12H2,2-3H3.
What are the key properties of 3-but-3-en-2-ylsulfanyl-2-methylaniline?
3-but-3-en-2-ylsulfanyl-2-methylaniline has a molecular weight of 193.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-ylsulfanyl-2-methylaniline is sourced from PubChem (CID 79143449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).