(3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine

C13H21NS — CID 170030412

IUPAC(3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine
SMILES[H]/N=C/C(C)(SC(C)C)C(/C=C\C)=C/C=C
InChIInChI=1S/C13H21NS/c1-6-8-12(9-7-2)13(5,10-14)15-11(3)4/h6-11,14H,1H2,2-5H3/b9-7-,12-8+,14-10+
InChIKeyDJZGQXAJKCYBBS-URZRBFPRSA-N
MW223.38 g/mol
LogP4.22
Rot. Bonds6

About (3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine

(3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine (PubChem CID 170030412) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is (3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine.

Molecular Properties

Compound Name(3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine
PubChem CID170030412
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name(3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine
SMILES[H]/N=C/C(C)(SC(C)C)C(/C=C\C)=C/C=C
InChIInChI=1S/C13H21NS/c1-6-8-12(9-7-2)13(5,10-14)15-11(3)4/h6-11,14H,1H2,2-5H3/b9-7-,12-8+,14-10+
InChIKeyDJZGQXAJKCYBBS-URZRBFPRSA-N
XLogP4.22
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.22
H-Bond Donors ≤ 51
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 (3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine?
The IUPAC name of (3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine (CID 170030412) is (3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine.
What is the SMILES notation for (3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine?
The canonical SMILES for (3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine is [H]/N=C/C(C)(SC(C)C)C(/C=C\C)=C/C=C.
What is the InChIKey of (3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine?
The InChIKey is DJZGQXAJKCYBBS-URZRBFPRSA-N. The full InChI is InChI=1S/C13H21NS/c1-6-8-12(9-7-2)13(5,10-14)15-11(3)4/h6-11,14H,1H2,2-5H3/b9-7-,12-8+,14-10+.
What are the key properties of (3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine?
(3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine has a molecular weight of 223.38 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methyl-2-propan-2-ylsulfanyl-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-imine is sourced from PubChem (CID 170030412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).