4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile

C14H12FN3O2S — CID 166951840

IUPAC4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESCOc1ncc(SCc2ccc(C#N)c(F)c2)nc1OC
InChIInChI=1S/C14H12FN3O2S/c1-19-13-14(20-2)18-12(7-17-13)21-8-9-3-4-10(6-16)11(15)5-9/h3-5,7H,8H2,1-2H3
InChIKeyLSDAQIHKRSPWLL-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.80
Rot. Bonds5

About 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile

4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile (PubChem CID 166951840) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
PubChem CID166951840
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC Name4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESCOc1ncc(SCc2ccc(C#N)c(F)c2)nc1OC
InChIInChI=1S/C14H12FN3O2S/c1-19-13-14(20-2)18-12(7-17-13)21-8-9-3-4-10(6-16)11(15)5-9/h3-5,7H,8H2,1-2H3
InChIKeyLSDAQIHKRSPWLL-UHFFFAOYSA-N
XLogP2.80
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 166951566
5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine
CID 166951573
2-fluoro-4-(methoxymethyl)benzonitrile
CID 117276304
6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 107878464
6-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 43301402
2-[(4-fluorophenyl)methylsulfanyl]-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 25249091
2-methoxy-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 65341846
2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile
CID 59108890
methyl 3-(4-cyano-3-fluorophenyl)-2-(4-methoxyphenyl)propanoate
CID 134252226
5-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 79147816
2-methoxy-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 106791594
7-ethyl-1-methoxyisoquinoline-4-carbonitrile
CID 84679115

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile (CID 166951840) is 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile is COc1ncc(SCc2ccc(C#N)c(F)c2)nc1OC.
What is the InChIKey of 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile?
The InChIKey is LSDAQIHKRSPWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c1-19-13-14(20-2)18-12(7-17-13)21-8-9-3-4-10(6-16)11(15)5-9/h3-5,7H,8H2,1-2H3.
What are the key properties of 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile?
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile has a molecular weight of 305.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 166951840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).