(2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine

C9H15NO2S — CID 139418819

IUPAC(2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine
SMILESC=C/C(=C\C(=C/C)CN)S(C)(=O)=O
InChIInChI=1S/C9H15NO2S/c1-4-8(7-10)6-9(5-2)13(3,11)12/h4-6H,2,7,10H2,1,3H3/b8-4+,9-6+
InChIKeyLCUKKYKBZONENI-HNJDCKIISA-N
MW201.29 g/mol
LogP1.01
Rot. Bonds4

About (2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine

(2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine (PubChem CID 139418819) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is (2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine.

Molecular Properties

Compound Name(2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine
PubChem CID139418819
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name(2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine
SMILESC=C/C(=C\C(=C/C)CN)S(C)(=O)=O
InChIInChI=1S/C9H15NO2S/c1-4-8(7-10)6-9(5-2)13(3,11)12/h4-6H,2,7,10H2,1,3H3/b8-4+,9-6+
InChIKeyLCUKKYKBZONENI-HNJDCKIISA-N
XLogP1.01
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine?
The IUPAC name of (2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine (CID 139418819) is (2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine.
What is the SMILES notation for (2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine?
The canonical SMILES for (2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine is C=C/C(=C\C(=C/C)CN)S(C)(=O)=O.
What is the InChIKey of (2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine?
The InChIKey is LCUKKYKBZONENI-HNJDCKIISA-N. The full InChI is InChI=1S/C9H15NO2S/c1-4-8(7-10)6-9(5-2)13(3,11)12/h4-6H,2,7,10H2,1,3H3/b8-4+,9-6+.
What are the key properties of (2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine?
(2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine has a molecular weight of 201.29 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2-ethylidene-4-methylsulfonylhexa-3,5-dien-1-amine is sourced from PubChem (CID 139418819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).