(2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine

C9H13NS — CID 90264799

IUPAC(2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine
SMILESC/C=C\C=C/C=N/C1CSC1
InChIInChI=1S/C9H13NS/c1-2-3-4-5-6-10-9-7-11-8-9/h2-6,9H,7-8H2,1H3/b3-2-,5-4-,10-6+
InChIKeyFRPBMTGZQMTKFO-BKPLHSJTSA-N
MW167.28 g/mol
LogP2.30
Rot. Bonds3

About (2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine

(2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine (PubChem CID 90264799) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is (2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine
PubChem CID90264799
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name(2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine
SMILESC/C=C\C=C/C=N/C1CSC1
InChIInChI=1S/C9H13NS/c1-2-3-4-5-6-10-9-7-11-8-9/h2-6,9H,7-8H2,1H3/b3-2-,5-4-,10-6+
InChIKeyFRPBMTGZQMTKFO-BKPLHSJTSA-N
XLogP2.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine?
The IUPAC name of (2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine (CID 90264799) is (2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine?
The canonical SMILES for (2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine is C/C=C\C=C/C=N/C1CSC1.
What is the InChIKey of (2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine?
The InChIKey is FRPBMTGZQMTKFO-BKPLHSJTSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-3-4-5-6-10-9-7-11-8-9/h2-6,9H,7-8H2,1H3/b3-2-,5-4-,10-6+.
What are the key properties of (2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine?
(2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine has a molecular weight of 167.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-N-(thietan-3-yl)hexa-2,4-dien-1-imine is sourced from PubChem (CID 90264799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).