2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile

C13H12N2OS2 — CID 106791594

IUPAC2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCOc1cc(CSc2nc(C)cs2)ccc1C#N
InChIInChI=1S/C13H12N2OS2/c1-9-7-17-13(15-9)18-8-10-3-4-11(6-14)12(5-10)16-2/h3-5,7H,8H2,1-2H3
InChIKeyXVHBBFDDEKRKQK-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.62
Rot. Bonds4

About 2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile

2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 106791594) has the molecular formula C13H12N2OS2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID106791594
Molecular FormulaC13H12N2OS2
Molecular Weight276.39 g/mol
Exact Mass276.04
IUPAC Name2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESCOc1cc(CSc2nc(C)cs2)ccc1C#N
InChIInChI=1S/C13H12N2OS2/c1-9-7-17-13(15-9)18-8-10-3-4-11(6-14)12(5-10)16-2/h3-5,7H,8H2,1-2H3
InChIKeyXVHBBFDDEKRKQK-UHFFFAOYSA-N
XLogP3.62
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791711
4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 113256504
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 166951566
4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791472
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 65341846
2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile
CID 43290043
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile
CID 65341795
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 114483968
methyl 2-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 113254544
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile (CID 106791594) is 2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile is COc1cc(CSc2nc(C)cs2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is XVHBBFDDEKRKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS2/c1-9-7-17-13(15-9)18-8-10-3-4-11(6-14)12(5-10)16-2/h3-5,7H,8H2,1-2H3.
What are the key properties of 2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile?
2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 276.39 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 106791594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).