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

C10H17NS — CID 156645136

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine
SMILESC=C/C=C(\C=C)SCCCCN
InChIInChI=1S/C10H17NS/c1-3-7-10(4-2)12-9-6-5-8-11/h3-4,7H,1-2,5-6,8-9,11H2/b10-7+
InChIKeyQMCNPXAWRWRCGL-JXMROGBWSA-N
MW183.32 g/mol
LogP2.71
Rot. Bonds7

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

4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine (PubChem CID 156645136) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine
PubChem CID156645136
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine
SMILESC=C/C=C(\C=C)SCCCCN
InChIInChI=1S/C10H17NS/c1-3-7-10(4-2)12-9-6-5-8-11/h3-4,7H,1-2,5-6,8-9,11H2/b10-7+
InChIKeyQMCNPXAWRWRCGL-JXMROGBWSA-N
XLogP2.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]sulfanylbutan-1-amine?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine (CID 156645136) is 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine is C=C/C=C(\C=C)SCCCCN.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine?
The InChIKey is QMCNPXAWRWRCGL-JXMROGBWSA-N. The full InChI is InChI=1S/C10H17NS/c1-3-7-10(4-2)12-9-6-5-8-11/h3-4,7H,1-2,5-6,8-9,11H2/b10-7+.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine?
4-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylbutan-1-amine has a molecular weight of 183.32 g/mol, XLogP of 2.71, 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]sulfanylbutan-1-amine is sourced from PubChem (CID 156645136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).