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

C7H11NO2S — CID 145243872

IUPAC(3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)S(C)(=O)=O
InChIInChI=1S/C7H11NO2S/c1-4-7(5-6(2)8)11(3,9)10/h4-5H,1-2,8H2,3H3/b7-5+
InChIKeyNOBRRTIDMLGTDG-FNORWQNLSA-N
MW173.24 g/mol
LogP0.57
Rot. Bonds3

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

(3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine (PubChem CID 145243872) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is (3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine
PubChem CID145243872
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name(3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)S(C)(=O)=O
InChIInChI=1S/C7H11NO2S/c1-4-7(5-6(2)8)11(3,9)10/h4-5H,1-2,8H2,3H3/b7-5+
InChIKeyNOBRRTIDMLGTDG-FNORWQNLSA-N
XLogP0.57
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioxo-2H-thiopyran-4-amine
CID 22562160
(3E,5E)-6-aminohepta-1,3,5-triene-4-sulfonic acid
CID 88558498
(2E,4E)-N-methyl-5-methylsulfonylhepta-2,4,6-trien-2-amine
CID 88936530
(2Z,4E)-4-aminohexa-2,4-diene-1-sulfonamide
CID 89034900
(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine
CID 89055626
(2Z,4E)-5-aminohexa-2,4-diene-1-sulfonamide
CID 89125923
N-[(2E)-penta-2,4-dien-2-yl]methanesulfonamide
CID 90061350
(2Z)-4-aminopenta-2,4-diene-1-sulfonic acid
CID 90346906
N-penta-1,3-dien-2-ylethanesulfonamide
CID 90943645
N-penta-2,4-dien-2-ylpropane-1-sulfonamide
CID 123696250
(3Z,5E)-5-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]sulfonylocta-1,3,5,7-tetraen-2-amine
CID 126542493
(3E,5E)-5-[(3E,5E)-6-aminohepta-1,3,5-trien-4-yl]sulfonylocta-1,3,5,7-tetraen-3-amine
CID 126759027

Frequently Asked Questions

What is the IUPAC name of (3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine (CID 145243872) is (3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine is C=C/C(=C\C(=C)N)S(C)(=O)=O.
What is the InChIKey of (3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine?
The InChIKey is NOBRRTIDMLGTDG-FNORWQNLSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-4-7(5-6(2)8)11(3,9)10/h4-5H,1-2,8H2,3H3/b7-5+.
What are the key properties of (3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine?
(3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine has a molecular weight of 173.24 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-methylsulfonylhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 145243872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).