(Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine

C11H21NS2 — CID 146420053

IUPAC(Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine
SMILESC=C/N=C(\C/C=C\C)S(C)(CC)SC
InChIInChI=1S/C11H21NS2/c1-6-9-10-11(12-7-2)14(5,8-3)13-4/h6-7,9H,2,8,10H2,1,3-5H3/b9-6-,12-11+
InChIKeyDJLHULNECRJAGX-QBJFVVIPSA-N
MW231.43 g/mol
LogP4.23
Rot. Bonds5

About (Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine

(Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine (PubChem CID 146420053) has the molecular formula C11H21NS2 and a molecular weight of 231.43 g/mol. Its IUPAC name is (Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine.

Molecular Properties

Compound Name(Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine
PubChem CID146420053
Molecular FormulaC11H21NS2
Molecular Weight231.43 g/mol
Exact Mass231.11
IUPAC Name(Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine
SMILESC=C/N=C(\C/C=C\C)S(C)(CC)SC
InChIInChI=1S/C11H21NS2/c1-6-9-10-11(12-7-2)14(5,8-3)13-4/h6-7,9H,2,8,10H2,1,3-5H3/b9-6-,12-11+
InChIKeyDJLHULNECRJAGX-QBJFVVIPSA-N
XLogP4.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine?
The IUPAC name of (Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine (CID 146420053) is (Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine.
What is the SMILES notation for (Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine?
The canonical SMILES for (Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine is C=C/N=C(\C/C=C\C)S(C)(CC)SC.
What is the InChIKey of (Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine?
The InChIKey is DJLHULNECRJAGX-QBJFVVIPSA-N. The full InChI is InChI=1S/C11H21NS2/c1-6-9-10-11(12-7-2)14(5,8-3)13-4/h6-7,9H,2,8,10H2,1,3-5H3/b9-6-,12-11+.
What are the key properties of (Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine?
(Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine has a molecular weight of 231.43 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethenyl-1-(ethyl-methyl-methylsulfanyl-λ4-sulfanyl)pent-3-en-1-imine is sourced from PubChem (CID 146420053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).