5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine

C16H18N2O2S — CID 166951573

IUPAC5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine
SMILESCOc1ncc(SCc2cccc(C3CC3)c2)nc1OC
InChIInChI=1S/C16H18N2O2S/c1-19-15-16(20-2)18-14(9-17-15)21-10-11-4-3-5-13(8-11)12-6-7-12/h3-5,8-9,12H,6-7,10H2,1-2H3
InChIKeyRVWIWWDRZQXFIW-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.66
Rot. Bonds6

About 5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine

5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine (PubChem CID 166951573) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine.

Molecular Properties

Compound Name5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine
PubChem CID166951573
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine
SMILESCOc1ncc(SCc2cccc(C3CC3)c2)nc1OC
InChIInChI=1S/C16H18N2O2S/c1-19-15-16(20-2)18-14(9-17-15)21-10-11-4-3-5-13(8-11)12-6-7-12/h3-5,8-9,12H,6-7,10H2,1-2H3
InChIKeyRVWIWWDRZQXFIW-UHFFFAOYSA-N
XLogP3.66
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine?
The IUPAC name of 5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine (CID 166951573) is 5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine.
What is the SMILES notation for 5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine?
The canonical SMILES for 5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine is COc1ncc(SCc2cccc(C3CC3)c2)nc1OC.
What is the InChIKey of 5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine?
The InChIKey is RVWIWWDRZQXFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-19-15-16(20-2)18-14(9-17-15)21-10-11-4-3-5-13(8-11)12-6-7-12/h3-5,8-9,12H,6-7,10H2,1-2H3.
What are the key properties of 5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine?
5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine has a molecular weight of 302.40 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclopropylphenyl)methylsulfanyl]-2,3-dimethoxypyrazine is sourced from PubChem (CID 166951573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).