(2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine

C8H13NS — CID 126584050

IUPAC(2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine
SMILESC=CN/C(C)=C/C(=C)SC
InChIInChI=1S/C8H13NS/c1-5-9-7(2)6-8(3)10-4/h5-6,9H,1,3H2,2,4H3/b7-6+
InChIKeyHBMFYGGHAUCVBZ-VOTSOKGWSA-N
MW155.27 g/mol
LogP2.50
Rot. Bonds4

About (2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine

(2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine (PubChem CID 126584050) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine.

Molecular Properties

Compound Name(2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine
PubChem CID126584050
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine
SMILESC=CN/C(C)=C/C(=C)SC
InChIInChI=1S/C8H13NS/c1-5-9-7(2)6-8(3)10-4/h5-6,9H,1,3H2,2,4H3/b7-6+
InChIKeyHBMFYGGHAUCVBZ-VOTSOKGWSA-N
XLogP2.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.50
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 (2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine?
The IUPAC name of (2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine (CID 126584050) is (2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine.
What is the SMILES notation for (2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine?
The canonical SMILES for (2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine is C=CN/C(C)=C/C(=C)SC.
What is the InChIKey of (2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine?
The InChIKey is HBMFYGGHAUCVBZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H13NS/c1-5-9-7(2)6-8(3)10-4/h5-6,9H,1,3H2,2,4H3/b7-6+.
What are the key properties of (2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine?
(2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine has a molecular weight of 155.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-ethenyl-4-methylsulfanylpenta-2,4-dien-2-amine is sourced from PubChem (CID 126584050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).