4-(2-methylsulfanylphenyl)but-3-en-1-amine

C11H15NS — CID 170486510

IUPAC4-(2-methylsulfanylphenyl)but-3-en-1-amine
SMILESCSc1ccccc1C=CCCN
InChIInChI=1S/C11H15NS/c1-13-11-8-3-2-6-10(11)7-4-5-9-12/h2-4,6-8H,5,9,12H2,1H3
InChIKeyIQYQNOZEPLSASX-UHFFFAOYSA-N
MW193.31 g/mol
LogP2.77
Rot. Bonds4

About 4-(2-methylsulfanylphenyl)but-3-en-1-amine

4-(2-methylsulfanylphenyl)but-3-en-1-amine (PubChem CID 170486510) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 4-(2-methylsulfanylphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(2-methylsulfanylphenyl)but-3-en-1-amine
PubChem CID170486510
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name4-(2-methylsulfanylphenyl)but-3-en-1-amine
SMILESCSc1ccccc1C=CCCN
InChIInChI=1S/C11H15NS/c1-13-11-8-3-2-6-10(11)7-4-5-9-12/h2-4,6-8H,5,9,12H2,1H3
InChIKeyIQYQNOZEPLSASX-UHFFFAOYSA-N
XLogP2.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylphenyl)but-3-en-1-amine?
The IUPAC name of 4-(2-methylsulfanylphenyl)but-3-en-1-amine (CID 170486510) is 4-(2-methylsulfanylphenyl)but-3-en-1-amine.
What is the SMILES notation for 4-(2-methylsulfanylphenyl)but-3-en-1-amine?
The canonical SMILES for 4-(2-methylsulfanylphenyl)but-3-en-1-amine is CSc1ccccc1C=CCCN.
What is the InChIKey of 4-(2-methylsulfanylphenyl)but-3-en-1-amine?
The InChIKey is IQYQNOZEPLSASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-13-11-8-3-2-6-10(11)7-4-5-9-12/h2-4,6-8H,5,9,12H2,1H3.
What are the key properties of 4-(2-methylsulfanylphenyl)but-3-en-1-amine?
4-(2-methylsulfanylphenyl)but-3-en-1-amine has a molecular weight of 193.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylphenyl)but-3-en-1-amine is sourced from PubChem (CID 170486510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).