1-sulfanylheptyl pyrazine-2-carboxylate

C12H18N2O2S — CID 123593985

IUPAC1-sulfanylheptyl pyrazine-2-carboxylate
SMILESCCCCCCC(S)OC(=O)c1cnccn1
InChIInChI=1S/C12H18N2O2S/c1-2-3-4-5-6-11(17)16-12(15)10-9-13-7-8-14-10/h7-9,11,17H,2-6H2,1H3
InChIKeyUFWNSRPQQKAYCK-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.86
Rot. Bonds7

About 1-sulfanylheptyl pyrazine-2-carboxylate

1-sulfanylheptyl pyrazine-2-carboxylate (PubChem CID 123593985) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-sulfanylheptyl pyrazine-2-carboxylate.

Molecular Properties

Compound Name1-sulfanylheptyl pyrazine-2-carboxylate
PubChem CID123593985
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-sulfanylheptyl pyrazine-2-carboxylate
SMILESCCCCCCC(S)OC(=O)c1cnccn1
InChIInChI=1S/C12H18N2O2S/c1-2-3-4-5-6-11(17)16-12(15)10-9-13-7-8-14-10/h7-9,11,17H,2-6H2,1H3
InChIKeyUFWNSRPQQKAYCK-UHFFFAOYSA-N
XLogP2.86
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(pyrazine-2-carbonyl)hexanoate
CID 21329208
1-pyrazin-2-ylhexan-1-one
CID 22507174
octan-2-yl 4-chloropyridine-3-carboxylate
CID 116628358
2-(pyrazine-2-carbonylamino)hexanoic acid
CID 43388148
1-sulfanyltetradecyl 2-methylprop-2-enoate
CID 175209122
silyl pyrazine-2-carboxylate
CID 137330489
1-pyrazin-2-ylnonan-1-amine
CID 62600507
1-pyrazin-2-yltridecan-1-amine
CID 62601846
2-(4-chlorophenoxy)-1-pyrazin-2-ylhexan-1-one
CID 86153581
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 7985728
[1-(4-methylphenyl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 42900672
3-(2-hydroxyhexylamino)-1-pyrazin-2-ylpropan-1-one
CID 70926527

Frequently Asked Questions

What is the IUPAC name of 1-sulfanylheptyl pyrazine-2-carboxylate?
The IUPAC name of 1-sulfanylheptyl pyrazine-2-carboxylate (CID 123593985) is 1-sulfanylheptyl pyrazine-2-carboxylate.
What is the SMILES notation for 1-sulfanylheptyl pyrazine-2-carboxylate?
The canonical SMILES for 1-sulfanylheptyl pyrazine-2-carboxylate is CCCCCCC(S)OC(=O)c1cnccn1.
What is the InChIKey of 1-sulfanylheptyl pyrazine-2-carboxylate?
The InChIKey is UFWNSRPQQKAYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-3-4-5-6-11(17)16-12(15)10-9-13-7-8-14-10/h7-9,11,17H,2-6H2,1H3.
What are the key properties of 1-sulfanylheptyl pyrazine-2-carboxylate?
1-sulfanylheptyl pyrazine-2-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylheptyl pyrazine-2-carboxylate is sourced from PubChem (CID 123593985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).