5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid

C12H9ClN2O2S — CID 103290004

IUPAC5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(SCc2ccccc2Cl)cn1
InChIInChI=1S/C12H9ClN2O2S/c13-9-4-2-1-3-8(9)7-18-11-6-14-10(5-15-11)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyVNHKHHPXLNVQRW-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.12
Rot. Bonds4

About 5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid

5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid (PubChem CID 103290004) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid
PubChem CID103290004
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(SCc2ccccc2Cl)cn1
InChIInChI=1S/C12H9ClN2O2S/c13-9-4-2-1-3-8(9)7-18-11-6-14-10(5-15-11)12(16)17/h1-6H,7H2,(H,16,17)
InChIKeyVNHKHHPXLNVQRW-UHFFFAOYSA-N
XLogP3.12
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2-chlorophenyl)methyl-methylamino]pyridine-2-carboxylic acid
CID 113321608
3-chloro-4-[(2-chlorophenyl)methylsulfanyl]benzoic acid
CID 103290020
4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine
CID 95918204
carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole
CID 176535849
S-[(2-chlorophenyl)methyl] carbamothioate
CID 174461551
4-[[6-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 17390596
6-[(2-chlorophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 40663670
6-[(2-bromophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61299156
3-[(5-chloro-2-pyridinyl)sulfanylmethyl]-2-fluorobenzoic acid
CID 107119895
(2-chlorophenyl)methyl N'-aminocarbamimidothioate
CID 134100119
3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine
CID 47152859
2-[(2-chlorophenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 62251173

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid (CID 103290004) is 5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid is O=C(O)c1cnc(SCc2ccccc2Cl)cn1.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid?
The InChIKey is VNHKHHPXLNVQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-9-4-2-1-3-8(9)7-18-11-6-14-10(5-15-11)12(16)17/h1-6H,7H2,(H,16,17).
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid?
5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid has a molecular weight of 280.74 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 103290004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).