5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione

C5H4N2S3 — CID 2747560

IUPAC5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESC#CCSc1n[nH]c(=S)s1
InChIInChI=1S/C5H4N2S3/c1-2-3-9-5-7-6-4(8)10-5/h1H,3H2,(H,6,8)
InChIKeyLCWUDMOFAUYLTG-UHFFFAOYSA-N
MW188.30 g/mol
LogP1.93
Rot. Bonds2

About 5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione

5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione (PubChem CID 2747560) has the molecular formula C5H4N2S3 and a molecular weight of 188.30 g/mol. Its IUPAC name is 5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione
PubChem CID2747560
Molecular FormulaC5H4N2S3
Molecular Weight188.30 g/mol
Exact Mass187.95
IUPAC Name5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione
SMILESC#CCSc1n[nH]c(=S)s1
InChIInChI=1S/C5H4N2S3/c1-2-3-9-5-7-6-4(8)10-5/h1H,3H2,(H,6,8)
InChIKeyLCWUDMOFAUYLTG-UHFFFAOYSA-N
XLogP1.93
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of 5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione (CID 2747560) is 5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione is C#CCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is LCWUDMOFAUYLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2S3/c1-2-3-9-5-7-6-4(8)10-5/h1H,3H2,(H,6,8).
What are the key properties of 5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione?
5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 188.30 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-ynylsulfanyl-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2747560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).