(2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine

C11H19NS — CID 154968440

IUPAC(2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine
SMILESC=C/C=C(\C)NCCS/C(C)=C/C
InChIInChI=1S/C11H19NS/c1-5-7-10(3)12-8-9-13-11(4)6-2/h5-7,12H,1,8-9H2,2-4H3/b10-7+,11-6+
InChIKeyQVXOOULHFLEEBI-NXAIOARDSA-N
MW197.35 g/mol
LogP3.32
Rot. Bonds6

About (2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine

(2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine (PubChem CID 154968440) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is (2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine.

Molecular Properties

Compound Name(2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine
PubChem CID154968440
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name(2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine
SMILESC=C/C=C(\C)NCCS/C(C)=C/C
InChIInChI=1S/C11H19NS/c1-5-7-10(3)12-8-9-13-11(4)6-2/h5-7,12H,1,8-9H2,2-4H3/b10-7+,11-6+
InChIKeyQVXOOULHFLEEBI-NXAIOARDSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine?
The IUPAC name of (2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine (CID 154968440) is (2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine.
What is the SMILES notation for (2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine?
The canonical SMILES for (2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine is C=C/C=C(\C)NCCS/C(C)=C/C.
What is the InChIKey of (2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine?
The InChIKey is QVXOOULHFLEEBI-NXAIOARDSA-N. The full InChI is InChI=1S/C11H19NS/c1-5-7-10(3)12-8-9-13-11(4)6-2/h5-7,12H,1,8-9H2,2-4H3/b10-7+,11-6+.
What are the key properties of (2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine?
(2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine has a molecular weight of 197.35 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[2-[(E)-but-2-en-2-yl]sulfanylethyl]penta-2,4-dien-2-amine is sourced from PubChem (CID 154968440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).