4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione

C6H5NOS2 — CID 123899604

IUPAC4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione
SMILESC#CCn1c(O)csc1=S
InChIInChI=1S/C6H5NOS2/c1-2-3-7-5(8)4-10-6(7)9/h1,4,8H,3H2
InChIKeyUDPIEHMPYPQDNM-UHFFFAOYSA-N
MW171.25 g/mol
LogP1.62
Rot. Bonds1

About 4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione

4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione (PubChem CID 123899604) has the molecular formula C6H5NOS2 and a molecular weight of 171.25 g/mol. Its IUPAC name is 4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione
PubChem CID123899604
Molecular FormulaC6H5NOS2
Molecular Weight171.25 g/mol
Exact Mass170.98
IUPAC Name4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione
SMILESC#CCn1c(O)csc1=S
InChIInChI=1S/C6H5NOS2/c1-2-3-7-5(8)4-10-6(7)9/h1,4,8H,3H2
InChIKeyUDPIEHMPYPQDNM-UHFFFAOYSA-N
XLogP1.62
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 54009528
4-Hydroxy-3-propyl-1,3-thiazole-2-thione
CID 53869427

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione?
The IUPAC name of 4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione (CID 123899604) is 4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione?
The canonical SMILES for 4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione is C#CCn1c(O)csc1=S.
What is the InChIKey of 4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione?
The InChIKey is UDPIEHMPYPQDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS2/c1-2-3-7-5(8)4-10-6(7)9/h1,4,8H,3H2.
What are the key properties of 4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione?
4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione has a molecular weight of 171.25 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-prop-2-ynyl-1,3-thiazole-2-thione is sourced from PubChem (CID 123899604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).