5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane

C11H17NS2 — CID 142996997

IUPAC5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane
SMILESC=Cc1[nH]c(=S)sc1/C=C\CC.CC
InChIInChI=1S/C9H11NS2.C2H6/c1-3-5-6-8-7(4-2)10-9(11)12-8;1-2/h4-6H,2-3H2,1H3,(H,10,11);1-2H3/b6-5-;
InChIKeyMJLZYPYUPPIAGU-YSMBQZINSA-N
MW227.40 g/mol
LogP4.90
Rot. Bonds3

About 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane

5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane (PubChem CID 142996997) has the molecular formula C11H17NS2 and a molecular weight of 227.40 g/mol. Its IUPAC name is 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane.

Molecular Properties

Compound Name5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane
PubChem CID142996997
Molecular FormulaC11H17NS2
Molecular Weight227.40 g/mol
Exact Mass227.08
IUPAC Name5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane
SMILESC=Cc1[nH]c(=S)sc1/C=C\CC.CC
InChIInChI=1S/C9H11NS2.C2H6/c1-3-5-6-8-7(4-2)10-9(11)12-8;1-2/h4-6H,2-3H2,1H3,(H,10,11);1-2H3/b6-5-;
InChIKeyMJLZYPYUPPIAGU-YSMBQZINSA-N
XLogP4.90
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane?
The IUPAC name of 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane (CID 142996997) is 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane.
What is the SMILES notation for 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane?
The canonical SMILES for 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane is C=Cc1[nH]c(=S)sc1/C=C\CC.CC.
What is the InChIKey of 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane?
The InChIKey is MJLZYPYUPPIAGU-YSMBQZINSA-N. The full InChI is InChI=1S/C9H11NS2.C2H6/c1-3-5-6-8-7(4-2)10-9(11)12-8;1-2/h4-6H,2-3H2,1H3,(H,10,11);1-2H3/b6-5-;.
What are the key properties of 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane?
5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane has a molecular weight of 227.40 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione;ethane is sourced from PubChem (CID 142996997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).