3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile

C11H8N4O2S3 — CID 133478355

IUPAC3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile
SMILESCCSc1nnc(Sc2cc(C#N)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H8N4O2S3/c1-2-18-10-13-14-11(20-10)19-9-5-7(6-12)3-4-8(9)15(16)17/h3-5H,2H2,1H3
InChIKeySLUPKFMGVPPSLE-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.58
Rot. Bonds5

About 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile

3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile (PubChem CID 133478355) has the molecular formula C11H8N4O2S3 and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile
PubChem CID133478355
Molecular FormulaC11H8N4O2S3
Molecular Weight324.41 g/mol
Exact Mass323.98
IUPAC Name3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile
SMILESCCSc1nnc(Sc2cc(C#N)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H8N4O2S3/c1-2-18-10-13-14-11(20-10)19-9-5-7(6-12)3-4-8(9)15(16)17/h3-5H,2H2,1H3
InChIKeySLUPKFMGVPPSLE-UHFFFAOYSA-N
XLogP3.58
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
CID 51194232
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitrobenzonitrile
CID 9337150
4-nitro-3-(1-propan-2-yltetrazol-5-yl)sulfanylbenzonitrile
CID 133478602
2-(5-cyano-2-nitrophenyl)sulfanylbutanoic acid
CID 105354884
3-(3,4-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133477815
3-(2,5-difluorophenyl)sulfanyl-4-nitrobenzonitrile
CID 133478494
4-nitro-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
CID 133478360
2-ethylsulfanyl-5-(3-fluoro-5-methoxy-2-nitrophenyl)sulfanyl-1,3,4-thiadiazole
CID 133425698
4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
CID 133478727
N-(3-cyanophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2660679
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile
CID 113298615
3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-4-nitrobenzonitrile
CID 133464096

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile?
The IUPAC name of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile (CID 133478355) is 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile is CCSc1nnc(Sc2cc(C#N)ccc2[N+](=O)[O-])s1.
What is the InChIKey of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile?
The InChIKey is SLUPKFMGVPPSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O2S3/c1-2-18-10-13-14-11(20-10)19-9-5-7(6-12)3-4-8(9)15(16)17/h3-5H,2H2,1H3.
What are the key properties of 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile?
3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile has a molecular weight of 324.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-4-nitrobenzonitrile is sourced from PubChem (CID 133478355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).