5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione

C8H6N2OS2 — CID 135514777

IUPAC5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(-c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C8H6N2OS2/c11-6-3-1-5(2-4-6)7-9-10-8(12)13-7/h1-4,11H,(H,10,12)
InChIKeySPCOJHSDAVLPJE-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.57
Rot. Bonds1

About 5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione

5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 135514777) has the molecular formula C8H6N2OS2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID135514777
Molecular FormulaC8H6N2OS2
Molecular Weight210.28 g/mol
Exact Mass209.99
IUPAC Name5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione
SMILESOc1ccc(-c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C8H6N2OS2/c11-6-3-1-5(2-4-6)7-9-10-8(12)13-7/h1-4,11H,(H,10,12)
InChIKeySPCOJHSDAVLPJE-UHFFFAOYSA-N
XLogP2.57
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione (CID 135514777) is 5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione is Oc1ccc(-c2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is SPCOJHSDAVLPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS2/c11-6-3-1-5(2-4-6)7-9-10-8(12)13-7/h1-4,11H,(H,10,12).
What are the key properties of 5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione?
5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 210.28 g/mol, XLogP of 2.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 135514777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).