2-prop-2-enyl-1,3-thiazole-4-thiol

C6H7NS2 — CID 175079584

IUPAC2-prop-2-enyl-1,3-thiazole-4-thiol
SMILESC=CCc1nc(S)cs1
InChIInChI=1S/C6H7NS2/c1-2-3-6-7-5(8)4-9-6/h2,4,8H,1,3H2
InChIKeyVOMGOMQEXCURHR-UHFFFAOYSA-N
MW157.26 g/mol
LogP2.16
Rot. Bonds2

About 2-prop-2-enyl-1,3-thiazole-4-thiol

2-prop-2-enyl-1,3-thiazole-4-thiol (PubChem CID 175079584) has the molecular formula C6H7NS2 and a molecular weight of 157.26 g/mol. Its IUPAC name is 2-prop-2-enyl-1,3-thiazole-4-thiol.

Molecular Properties

Compound Name2-prop-2-enyl-1,3-thiazole-4-thiol
PubChem CID175079584
Molecular FormulaC6H7NS2
Molecular Weight157.26 g/mol
Exact Mass157.00
IUPAC Name2-prop-2-enyl-1,3-thiazole-4-thiol
SMILESC=CCc1nc(S)cs1
InChIInChI=1S/C6H7NS2/c1-2-3-6-7-5(8)4-9-6/h2,4,8H,1,3H2
InChIKeyVOMGOMQEXCURHR-UHFFFAOYSA-N
XLogP2.16
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-1,3-thiazole-4-thiol?
The IUPAC name of 2-prop-2-enyl-1,3-thiazole-4-thiol (CID 175079584) is 2-prop-2-enyl-1,3-thiazole-4-thiol.
What is the SMILES notation for 2-prop-2-enyl-1,3-thiazole-4-thiol?
The canonical SMILES for 2-prop-2-enyl-1,3-thiazole-4-thiol is C=CCc1nc(S)cs1.
What is the InChIKey of 2-prop-2-enyl-1,3-thiazole-4-thiol?
The InChIKey is VOMGOMQEXCURHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NS2/c1-2-3-6-7-5(8)4-9-6/h2,4,8H,1,3H2.
What are the key properties of 2-prop-2-enyl-1,3-thiazole-4-thiol?
2-prop-2-enyl-1,3-thiazole-4-thiol has a molecular weight of 157.26 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-1,3-thiazole-4-thiol is sourced from PubChem (CID 175079584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).