(E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine

C10H19NS — CID 87096284

IUPAC(E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine
SMILESC=C/C(CN)=C(/CCCC)SC
InChIInChI=1S/C10H19NS/c1-4-6-7-10(12-3)9(5-2)8-11/h5H,2,4,6-8,11H2,1,3H3/b10-9+
InChIKeyABLKDVVMINKQHF-MDZDMXLPSA-N
MW185.34 g/mol
LogP2.94
Rot. Bonds6

About (E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine

(E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine (PubChem CID 87096284) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is (E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine
PubChem CID87096284
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name(E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine
SMILESC=C/C(CN)=C(/CCCC)SC
InChIInChI=1S/C10H19NS/c1-4-6-7-10(12-3)9(5-2)8-11/h5H,2,4,6-8,11H2,1,3H3/b10-9+
InChIKeyABLKDVVMINKQHF-MDZDMXLPSA-N
XLogP2.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine?
The IUPAC name of (E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine (CID 87096284) is (E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine.
What is the SMILES notation for (E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine?
The canonical SMILES for (E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine is C=C/C(CN)=C(/CCCC)SC.
What is the InChIKey of (E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine?
The InChIKey is ABLKDVVMINKQHF-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H19NS/c1-4-6-7-10(12-3)9(5-2)8-11/h5H,2,4,6-8,11H2,1,3H3/b10-9+.
What are the key properties of (E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine?
(E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine has a molecular weight of 185.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethenyl-3-methylsulfanylhept-2-en-1-amine is sourced from PubChem (CID 87096284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).