(2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine

C14H21NS — CID 134425951

IUPAC(2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine
SMILESC/C=C\C=C/C=N/C1C=C(SC(C)(C)C)C1
InChIInChI=1S/C14H21NS/c1-5-6-7-8-9-15-12-10-13(11-12)16-14(2,3)4/h5-10,12H,11H2,1-4H3/b6-5-,8-7-,15-9+
InChIKeyNCHBSQLRNWUXFZ-IVVCFZMCSA-N
MW235.40 g/mol
LogP4.38
Rot. Bonds4

About (2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine

(2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine (PubChem CID 134425951) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is (2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine
PubChem CID134425951
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name(2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine
SMILESC/C=C\C=C/C=N/C1C=C(SC(C)(C)C)C1
InChIInChI=1S/C14H21NS/c1-5-6-7-8-9-15-12-10-13(11-12)16-14(2,3)4/h5-10,12H,11H2,1-4H3/b6-5-,8-7-,15-9+
InChIKeyNCHBSQLRNWUXFZ-IVVCFZMCSA-N
XLogP4.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.38
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-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine?
The IUPAC name of (2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine (CID 134425951) is (2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine?
The canonical SMILES for (2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine is C/C=C\C=C/C=N/C1C=C(SC(C)(C)C)C1.
What is the InChIKey of (2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine?
The InChIKey is NCHBSQLRNWUXFZ-IVVCFZMCSA-N. The full InChI is InChI=1S/C14H21NS/c1-5-6-7-8-9-15-12-10-13(11-12)16-14(2,3)4/h5-10,12H,11H2,1-4H3/b6-5-,8-7-,15-9+.
What are the key properties of (2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine?
(2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine has a molecular weight of 235.40 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-N-(3-tert-butylsulfanylcyclobut-2-en-1-yl)hexa-2,4-dien-1-imine is sourced from PubChem (CID 134425951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).