5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C6H6N4S6 — CID 57012659

IUPAC5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(Sc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1
InChIInChI=1S/C6H6N4S6/c1-2(13-5-9-7-3(11)15-5)14-6-10-8-4(12)16-6/h2H,1H3,(H,7,11)(H,8,12)
InChIKeyJKYHNYCDNGUQOR-UHFFFAOYSA-N
MW326.54 g/mol
LogP3.95
Rot. Bonds4

About 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 57012659) has the molecular formula C6H6N4S6 and a molecular weight of 326.54 g/mol. Its IUPAC name is 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID57012659
Molecular FormulaC6H6N4S6
Molecular Weight326.54 g/mol
Exact Mass325.89
IUPAC Name5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(Sc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1
InChIInChI=1S/C6H6N4S6/c1-2(13-5-9-7-3(11)15-5)14-6-10-8-4(12)16-6/h2H,1H3,(H,7,11)(H,8,12)
InChIKeyJKYHNYCDNGUQOR-UHFFFAOYSA-N
XLogP3.95
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 57012659) is 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is CC(Sc1n[nH]c(=S)s1)Sc1n[nH]c(=S)s1.
What is the InChIKey of 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is JKYHNYCDNGUQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4S6/c1-2(13-5-9-7-3(11)15-5)14-6-10-8-4(12)16-6/h2H,1H3,(H,7,11)(H,8,12).
What are the key properties of 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 326.54 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 57012659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).