3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile

C10H6ClN3S3 — CID 113298615

IUPAC3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile
SMILESCSc1nnc(Sc2ccc(C#N)cc2Cl)s1
InChIInChI=1S/C10H6ClN3S3/c1-15-9-13-14-10(17-9)16-8-3-2-6(5-12)4-7(8)11/h2-4H,1H3
InChIKeyNTOADXOVCKGYLB-UHFFFAOYSA-N
MW299.83 g/mol
LogP3.94
Rot. Bonds3

About 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile

3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile (PubChem CID 113298615) has the molecular formula C10H6ClN3S3 and a molecular weight of 299.83 g/mol. Its IUPAC name is 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile
PubChem CID113298615
Molecular FormulaC10H6ClN3S3
Molecular Weight299.83 g/mol
Exact Mass298.94
IUPAC Name3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile
SMILESCSc1nnc(Sc2ccc(C#N)cc2Cl)s1
InChIInChI=1S/C10H6ClN3S3/c1-15-9-13-14-10(17-9)16-8-3-2-6(5-12)4-7(8)11/h2-4H,1H3
InChIKeyNTOADXOVCKGYLB-UHFFFAOYSA-N
XLogP3.94
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 55219011
3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile
CID 55219157
6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyridine-3-carbonitrile
CID 47150238
3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 63089221
3-chloro-4-(4-chlorophenyl)sulfanylbenzonitrile
CID 63538752
3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylbenzonitrile
CID 63086721
3-bromo-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]benzonitrile
CID 82799677
4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile
CID 55180242
3-chloro-4-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
CID 63087903
5-methyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115382763
3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzaldehyde
CID 81159058
1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 62911755

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile (CID 113298615) is 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile is CSc1nnc(Sc2ccc(C#N)cc2Cl)s1.
What is the InChIKey of 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile?
The InChIKey is NTOADXOVCKGYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3S3/c1-15-9-13-14-10(17-9)16-8-3-2-6(5-12)4-7(8)11/h2-4H,1H3.
What are the key properties of 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile?
3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile has a molecular weight of 299.83 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 113298615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).