(3Z)-5-methylsulfanylhexa-3,5-dien-2-imine

C7H11NS — CID 166855206

IUPAC(3Z)-5-methylsulfanylhexa-3,5-dien-2-imine
SMILES[H]/N=C(C)/C=C\C(=C)SC
InChIInChI=1S/C7H11NS/c1-6(8)4-5-7(2)9-3/h4-5,8H,2H2,1,3H3/b5-4-,8-6+
InChIKeyKUCIOEVJVYGHCC-GSGSLZOQSA-N
MW141.24 g/mol
LogP2.46
Rot. Bonds3

About (3Z)-5-methylsulfanylhexa-3,5-dien-2-imine

(3Z)-5-methylsulfanylhexa-3,5-dien-2-imine (PubChem CID 166855206) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is (3Z)-5-methylsulfanylhexa-3,5-dien-2-imine.

Molecular Properties

Compound Name(3Z)-5-methylsulfanylhexa-3,5-dien-2-imine
PubChem CID166855206
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name(3Z)-5-methylsulfanylhexa-3,5-dien-2-imine
SMILES[H]/N=C(C)/C=C\C(=C)SC
InChIInChI=1S/C7H11NS/c1-6(8)4-5-7(2)9-3/h4-5,8H,2H2,1,3H3/b5-4-,8-6+
InChIKeyKUCIOEVJVYGHCC-GSGSLZOQSA-N
XLogP2.46
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 52.46
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 (3Z)-5-methylsulfanylhexa-3,5-dien-2-imine?
The IUPAC name of (3Z)-5-methylsulfanylhexa-3,5-dien-2-imine (CID 166855206) is (3Z)-5-methylsulfanylhexa-3,5-dien-2-imine.
What is the SMILES notation for (3Z)-5-methylsulfanylhexa-3,5-dien-2-imine?
The canonical SMILES for (3Z)-5-methylsulfanylhexa-3,5-dien-2-imine is [H]/N=C(C)/C=C\C(=C)SC.
What is the InChIKey of (3Z)-5-methylsulfanylhexa-3,5-dien-2-imine?
The InChIKey is KUCIOEVJVYGHCC-GSGSLZOQSA-N. The full InChI is InChI=1S/C7H11NS/c1-6(8)4-5-7(2)9-3/h4-5,8H,2H2,1,3H3/b5-4-,8-6+.
What are the key properties of (3Z)-5-methylsulfanylhexa-3,5-dien-2-imine?
(3Z)-5-methylsulfanylhexa-3,5-dien-2-imine has a molecular weight of 141.24 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-methylsulfanylhexa-3,5-dien-2-imine is sourced from PubChem (CID 166855206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).