(Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine

C13H18N2S2 — CID 123329536

IUPAC(Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine
SMILES[H]/N=C/C(=C/C)C(=C)SN=C/C(=C/C)C(=C)SC
InChIInChI=1S/C13H18N2S2/c1-6-12(8-14)11(4)17-15-9-13(7-2)10(3)16-5/h6-9,14H,3-4H2,1-2,5H3/b12-6-,13-7-,14-8+,15-9?
InChIKeyWCEYDBRFLLZYRE-SNBKPXAASA-N
MW266.44 g/mol
LogP4.64
Rot. Bonds7

About (Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine

(Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine (PubChem CID 123329536) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is (Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine
PubChem CID123329536
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Name(Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine
SMILES[H]/N=C/C(=C/C)C(=C)SN=C/C(=C/C)C(=C)SC
InChIInChI=1S/C13H18N2S2/c1-6-12(8-14)11(4)17-15-9-13(7-2)10(3)16-5/h6-9,14H,3-4H2,1-2,5H3/b12-6-,13-7-,14-8+,15-9?
InChIKeyWCEYDBRFLLZYRE-SNBKPXAASA-N
XLogP4.64
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine?
The IUPAC name of (Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine (CID 123329536) is (Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine.
What is the SMILES notation for (Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine?
The canonical SMILES for (Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine is [H]/N=C/C(=C/C)C(=C)SN=C/C(=C/C)C(=C)SC.
What is the InChIKey of (Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine?
The InChIKey is WCEYDBRFLLZYRE-SNBKPXAASA-N. The full InChI is InChI=1S/C13H18N2S2/c1-6-12(8-14)11(4)17-15-9-13(7-2)10(3)16-5/h6-9,14H,3-4H2,1-2,5H3/b12-6-,13-7-,14-8+,15-9?.
What are the key properties of (Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine?
(Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine has a molecular weight of 266.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-[[(Z)-2-(1-methylsulfanylethenyl)but-2-enylidene]amino]sulfanylethenyl]but-2-en-1-imine is sourced from PubChem (CID 123329536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).