(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine

C8H13NOS — CID 89055626

IUPAC(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine
SMILESC=C/C=C(N)\C=C(/C)S(C)=O
InChIInChI=1S/C8H13NOS/c1-4-5-8(9)6-7(2)11(3)10/h4-6H,1,9H2,2-3H3/b7-6+,8-5+
InChIKeyTUHLAIIUBHVYTH-ZCOYIIAOSA-N
MW171.26 g/mol
LogP1.30
Rot. Bonds3

About (3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine

(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine (PubChem CID 89055626) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is (3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine
PubChem CID89055626
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine
SMILESC=C/C=C(N)\C=C(/C)S(C)=O
InChIInChI=1S/C8H13NOS/c1-4-5-8(9)6-7(2)11(3)10/h4-6H,1,9H2,2-3H3/b7-6+,8-5+
InChIKeyTUHLAIIUBHVYTH-ZCOYIIAOSA-N
XLogP1.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.30
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 (3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine?
The IUPAC name of (3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine (CID 89055626) is (3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine?
The canonical SMILES for (3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine is C=C/C=C(N)\C=C(/C)S(C)=O.
What is the InChIKey of (3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine?
The InChIKey is TUHLAIIUBHVYTH-ZCOYIIAOSA-N. The full InChI is InChI=1S/C8H13NOS/c1-4-5-8(9)6-7(2)11(3)10/h4-6H,1,9H2,2-3H3/b7-6+,8-5+.
What are the key properties of (3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine?
(3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine has a molecular weight of 171.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-methylsulfinylhepta-1,3,5-trien-4-amine is sourced from PubChem (CID 89055626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).