2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile

C13H12N2OS2 — CID 43290043

IUPAC2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile
SMILESCc1csc(SCCOc2ccccc2C#N)n1
InChIInChI=1S/C13H12N2OS2/c1-10-9-18-13(15-10)17-7-6-16-12-5-3-2-4-11(12)8-14/h2-5,9H,6-7H2,1H3
InChIKeySKRYREJWBGARHS-UHFFFAOYSA-N
MW276.39 g/mol
LogP3.49
Rot. Bonds5

About 2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile

2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile (PubChem CID 43290043) has the molecular formula C13H12N2OS2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile
PubChem CID43290043
Molecular FormulaC13H12N2OS2
Molecular Weight276.39 g/mol
Exact Mass276.04
IUPAC Name2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile
SMILESCc1csc(SCCOc2ccccc2C#N)n1
InChIInChI=1S/C13H12N2OS2/c1-10-9-18-13(15-10)17-7-6-16-12-5-3-2-4-11(12)8-14/h2-5,9H,6-7H2,1H3
InChIKeySKRYREJWBGARHS-UHFFFAOYSA-N
XLogP3.49
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propoxy]benzonitrile
CID 43290042
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305822
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]benzonitrile
CID 28602391
2-[3-(4-methylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62269087
2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 106791594
2-[2-(4-propan-2-ylphenyl)sulfanylethoxy]benzonitrile
CID 43289963
2-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propoxy]benzonitrile
CID 106922528
2-[2-(4-chlorophenyl)sulfanylethoxy]benzonitrile
CID 43213624
O-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]hydroxylamine
CID 131223188
2-[2-(3-chlorophenoxy)ethylsulfanyl]-4-methyl-1,3-thiazole
CID 47096462
4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 113256504
2-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 63538953

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile?
The IUPAC name of 2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile (CID 43290043) is 2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile?
The canonical SMILES for 2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile is Cc1csc(SCCOc2ccccc2C#N)n1.
What is the InChIKey of 2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile?
The InChIKey is SKRYREJWBGARHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS2/c1-10-9-18-13(15-10)17-7-6-16-12-5-3-2-4-11(12)8-14/h2-5,9H,6-7H2,1H3.
What are the key properties of 2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile?
2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile has a molecular weight of 276.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethoxy]benzonitrile is sourced from PubChem (CID 43290043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).