2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine

C8H13NS — CID 143675972

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine
SMILESC=C/C=C(\C=C)SCCN
InChIInChI=1S/C8H13NS/c1-3-5-8(4-2)10-7-6-9/h3-5H,1-2,6-7,9H2/b8-5+
InChIKeyIAEAWSJDSAEIKY-VMPITWQZSA-N
MW155.27 g/mol
LogP1.93
Rot. Bonds5

About 2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine

2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine (PubChem CID 143675972) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine
PubChem CID143675972
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine
SMILESC=C/C=C(\C=C)SCCN
InChIInChI=1S/C8H13NS/c1-3-5-8(4-2)10-7-6-9/h3-5H,1-2,6-7,9H2/b8-5+
InChIKeyIAEAWSJDSAEIKY-VMPITWQZSA-N
XLogP1.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Prop-2-en-1-ylsulfanyl)ethan-1-amine
CID 20495465
3-Prop-2-enylsulfanylpropan-1-amine
CID 20339959
2-[(E)-but-2-enyl]sulfanylethanamine
CID 24693964
2-(Prop-2-en-1-ylsulfanyl)ethan-1-amine hydrochloride
CID 47002380
2-But-2-enylsulfanylethanamine
CID 54209603
2-Prop-2-enylsulfanylpropan-1-amine
CID 58684237
3-[(Z)-but-2-enyl]sulfanylpropan-1-amine
CID 58684570
2-[(E)-but-2-enyl]sulfanylpropan-1-amine
CID 58684918
3-[(E)-but-2-enyl]sulfanylpropan-1-amine
CID 58684954
4-(Ethylsulfanyl)but-2-en-1-amine
CID 66044146
(E)-4-propan-2-ylsulfanylbut-2-en-1-amine
CID 66045589
3-Thiopyran-2-ylidenepropan-1-amine
CID 67169075

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine (CID 143675972) is 2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine is C=C/C=C(\C=C)SCCN.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine?
The InChIKey is IAEAWSJDSAEIKY-VMPITWQZSA-N. The full InChI is InChI=1S/C8H13NS/c1-3-5-8(4-2)10-7-6-9/h3-5H,1-2,6-7,9H2/b8-5+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine?
2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine has a molecular weight of 155.27 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylethanamine is sourced from PubChem (CID 143675972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).