(Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine

C8H11NS — CID 170118304

IUPAC(Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine
SMILES[H]/N=C/C(=C)/C=C\SCC=C
InChIInChI=1S/C8H11NS/c1-3-5-10-6-4-8(2)7-9/h3-4,6-7,9H,1-2,5H2/b6-4-,9-7+
InChIKeyFXRXFFJWQLYVBR-UNQQQNFISA-N
MW153.25 g/mol
LogP2.63
Rot. Bonds5

About (Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine

(Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine (PubChem CID 170118304) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is (Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine.

Molecular Properties

Compound Name(Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine
PubChem CID170118304
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name(Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine
SMILES[H]/N=C/C(=C)/C=C\SCC=C
InChIInChI=1S/C8H11NS/c1-3-5-10-6-4-8(2)7-9/h3-4,6-7,9H,1-2,5H2/b6-4-,9-7+
InChIKeyFXRXFFJWQLYVBR-UNQQQNFISA-N
XLogP2.63
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine?
The IUPAC name of (Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine (CID 170118304) is (Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine.
What is the SMILES notation for (Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine?
The canonical SMILES for (Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine is [H]/N=C/C(=C)/C=C\SCC=C.
What is the InChIKey of (Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine?
The InChIKey is FXRXFFJWQLYVBR-UNQQQNFISA-N. The full InChI is InChI=1S/C8H11NS/c1-3-5-10-6-4-8(2)7-9/h3-4,6-7,9H,1-2,5H2/b6-4-,9-7+.
What are the key properties of (Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine?
(Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine has a molecular weight of 153.25 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methylidene-4-prop-2-enylsulfanylbut-3-en-1-imine is sourced from PubChem (CID 170118304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).