4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile

C13H13N3OS2 — CID 106791711

IUPAC4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCCc1nsc(SCc2ccc(C#N)c(OC)c2)n1
InChIInChI=1S/C13H13N3OS2/c1-3-12-15-13(19-16-12)18-8-9-4-5-10(7-14)11(6-9)17-2/h4-6H,3,8H2,1-2H3
InChIKeyLLROBRCGCXCGES-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.27
Rot. Bonds5

About 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile

4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile (PubChem CID 106791711) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile
PubChem CID106791711
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Name4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCCc1nsc(SCc2ccc(C#N)c(OC)c2)n1
InChIInChI=1S/C13H13N3OS2/c1-3-12-15-13(19-16-12)18-8-9-4-5-10(7-14)11(6-9)17-2/h4-6H,3,8H2,1-2H3
InChIKeyLLROBRCGCXCGES-UHFFFAOYSA-N
XLogP3.27
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 106791594
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 106791846
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 166951566
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 65341846
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile
CID 65341795
4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791472
4-benzylsulfanyl-2-methoxybenzonitrile
CID 156555292
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
5-[(3-hydroxyphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 104590579
2-methoxy-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzonitrile
CID 106791672

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile (CID 106791711) is 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile is CCc1nsc(SCc2ccc(C#N)c(OC)c2)n1.
What is the InChIKey of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile?
The InChIKey is LLROBRCGCXCGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-3-12-15-13(19-16-12)18-8-9-4-5-10(7-14)11(6-9)17-2/h4-6H,3,8H2,1-2H3.
What are the key properties of 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile?
4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile has a molecular weight of 291.40 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106791711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).