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

C9H11NS2 — CID 142996998

IUPAC5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione
SMILESC=Cc1[nH]c(=S)sc1/C=C\CC
InChIInChI=1S/C9H11NS2/c1-3-5-6-8-7(4-2)10-9(11)12-8/h4-6H,2-3H2,1H3,(H,10,11)/b6-5-
InChIKeyKBIJJDQWIYSLAC-WAYWQWQTSA-N
MW197.33 g/mol
LogP3.87
Rot. Bonds3

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

5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione (PubChem CID 142996998) has the molecular formula C9H11NS2 and a molecular weight of 197.33 g/mol. Its IUPAC name is 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione
PubChem CID142996998
Molecular FormulaC9H11NS2
Molecular Weight197.33 g/mol
Exact Mass197.03
IUPAC Name5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione
SMILESC=Cc1[nH]c(=S)sc1/C=C\CC
InChIInChI=1S/C9H11NS2/c1-3-5-6-8-7(4-2)10-9(11)12-8/h4-6H,2-3H2,1H3,(H,10,11)/b6-5-
InChIKeyKBIJJDQWIYSLAC-WAYWQWQTSA-N
XLogP3.87
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.33
LogP ≤ 53.87
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?
The IUPAC name of 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione (CID 142996998) is 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione is C=Cc1[nH]c(=S)sc1/C=C\CC.
What is the InChIKey of 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione?
The InChIKey is KBIJJDQWIYSLAC-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H11NS2/c1-3-5-6-8-7(4-2)10-9(11)12-8/h4-6H,2-3H2,1H3,(H,10,11)/b6-5-.
What are the key properties of 5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione?
5-[(Z)-but-1-enyl]-4-ethenyl-3H-1,3-thiazole-2-thione has a molecular weight of 197.33 g/mol, XLogP of 3.87, 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 is sourced from PubChem (CID 142996998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).