5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C12H18N4S6 — CID 71361512

IUPAC5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCCCCCCCCSc2n[nH]c(=S)s2)s1
InChIInChI=1S/C12H18N4S6/c17-9-13-15-11(21-9)19-7-5-3-1-2-4-6-8-20-12-16-14-10(18)22-12/h1-8H2,(H,13,17)(H,14,18)
InChIKeyOCCSFOJYPLMJQJ-UHFFFAOYSA-N
MW410.71 g/mol
LogP5.94
Rot. Bonds11

About 5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 71361512) has the molecular formula C12H18N4S6 and a molecular weight of 410.71 g/mol. Its IUPAC name is 5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID71361512
Molecular FormulaC12H18N4S6
Molecular Weight410.71 g/mol
Exact Mass409.99
IUPAC Name5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCCCCCCCCSc2n[nH]c(=S)s2)s1
InChIInChI=1S/C12H18N4S6/c17-9-13-15-11(21-9)19-7-5-3-1-2-4-6-8-20-12-16-14-10(18)22-12/h1-8H2,(H,13,17)(H,14,18)
InChIKeyOCCSFOJYPLMJQJ-UHFFFAOYSA-N
XLogP5.94
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.71
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 71361512) is 5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(SCCCCCCCCSc2n[nH]c(=S)s2)s1.
What is the InChIKey of 5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is OCCSFOJYPLMJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S6/c17-9-13-15-11(21-9)19-7-5-3-1-2-4-6-8-20-12-16-14-10(18)22-12/h1-8H2,(H,13,17)(H,14,18).
What are the key properties of 5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 410.71 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]octylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 71361512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).