4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine

C11H17NS — CID 156645134

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine
SMILESC=C/C=C(\C=C)SC(=C)CCCN
InChIInChI=1S/C11H17NS/c1-4-7-11(5-2)13-10(3)8-6-9-12/h4-5,7H,1-3,6,8-9,12H2/b11-7+
InChIKeyIXLJBWMSHQKFSR-YRNVUSSQSA-N
MW195.33 g/mol
LogP3.23
Rot. Bonds7

About 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine

4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine (PubChem CID 156645134) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine
PubChem CID156645134
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine
SMILESC=C/C=C(\C=C)SC(=C)CCCN
InChIInChI=1S/C11H17NS/c1-4-7-11(5-2)13-10(3)8-6-9-12/h4-5,7H,1-3,6,8-9,12H2/b11-7+
InChIKeyIXLJBWMSHQKFSR-YRNVUSSQSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.23
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 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine (CID 156645134) is 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine is C=C/C=C(\C=C)SC(=C)CCCN.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine?
The InChIKey is IXLJBWMSHQKFSR-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H17NS/c1-4-7-11(5-2)13-10(3)8-6-9-12/h4-5,7H,1-3,6,8-9,12H2/b11-7+.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine?
4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine has a molecular weight of 195.33 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpent-4-en-1-amine is sourced from PubChem (CID 156645134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).