(4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene

C13H21NS — CID 145142971

IUPAC(4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene
SMILESC/C=C/SC.CCc1ccc(CN)cc1
InChIInChI=1S/C9H13N.C4H8S/c1-2-8-3-5-9(7-10)6-4-8;1-3-4-5-2/h3-6H,2,7,10H2,1H3;3-4H,1-2H3/b;4-3+
InChIKeyRGZWFLJBRUMHSB-SCBDLNNBSA-N
MW223.38 g/mol
LogP3.59
Rot. Bonds3

About (4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene

(4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene (PubChem CID 145142971) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is (4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene.

Molecular Properties

Compound Name(4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene
PubChem CID145142971
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name(4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene
SMILESC/C=C/SC.CCc1ccc(CN)cc1
InChIInChI=1S/C9H13N.C4H8S/c1-2-8-3-5-9(7-10)6-4-8;1-3-4-5-2/h3-6H,2,7,10H2,1H3;3-4H,1-2H3/b;4-3+
InChIKeyRGZWFLJBRUMHSB-SCBDLNNBSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene?
The IUPAC name of (4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene (CID 145142971) is (4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene.
What is the SMILES notation for (4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene?
The canonical SMILES for (4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene is C/C=C/SC.CCc1ccc(CN)cc1.
What is the InChIKey of (4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene?
The InChIKey is RGZWFLJBRUMHSB-SCBDLNNBSA-N. The full InChI is InChI=1S/C9H13N.C4H8S/c1-2-8-3-5-9(7-10)6-4-8;1-3-4-5-2/h3-6H,2,7,10H2,1H3;3-4H,1-2H3/b;4-3+.
What are the key properties of (4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene?
(4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene has a molecular weight of 223.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)methanamine;(E)-1-methylsulfanylprop-1-ene is sourced from PubChem (CID 145142971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).