methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate

C10H13ClN2O2S — CID 66456341

IUPACmethyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(SCC(C)CCl)n1
InChIInChI=1S/C10H13ClN2O2S/c1-7(3-11)6-16-9-5-12-4-8(13-9)10(14)15-2/h4-5,7H,3,6H2,1-2H3
InChIKeyBWTPYXKWVZIEDB-UHFFFAOYSA-N
MW260.75 g/mol
LogP2.23
Rot. Bonds5

About methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate

methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate (PubChem CID 66456341) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate
PubChem CID66456341
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Namemethyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(SCC(C)CCl)n1
InChIInChI=1S/C10H13ClN2O2S/c1-7(3-11)6-16-9-5-12-4-8(13-9)10(14)15-2/h4-5,7H,3,6H2,1-2H3
InChIKeyBWTPYXKWVZIEDB-UHFFFAOYSA-N
XLogP2.23
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylpyrazine-2-carboxylate
CID 114233017
methyl 6-[(2-methylphenyl)methylsulfanyl]pyrazine-2-carboxylate
CID 66449412
2-(6-methoxycarbonylpyrazin-2-yl)sulfanylbutanoic acid
CID 105354909
methyl 6-(4-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66452135
methyl 6-(2-chlorophenyl)sulfanylpyrazine-2-carboxylate
CID 66451749
6-ethylsulfanylpyrazine-2-carboxylate
CID 6946541
methyl 6-(4-methoxyphenyl)sulfanylpyrazine-2-carboxylate
CID 66449986
methyl 6-(4-methylhexan-2-ylamino)pyrazine-2-carboxylate
CID 66456931
methyl 6-(2-methylpropoxy)pyrazine-2-carboxylate
CID 66456879
methyl 6-(aminomethyl)pyrazine-2-carboxylate
CID 58009434
methyl 6-[1-methoxypropan-2-yl(methyl)amino]pyrazine-2-carboxylate
CID 66456064
methyl 6-bromopyrazine-2-carboxylate
CID 52988070

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate?
The IUPAC name of methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate (CID 66456341) is methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate is COC(=O)c1cncc(SCC(C)CCl)n1.
What is the InChIKey of methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate?
The InChIKey is BWTPYXKWVZIEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c1-7(3-11)6-16-9-5-12-4-8(13-9)10(14)15-2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate?
methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate has a molecular weight of 260.75 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-chloro-2-methylpropyl)sulfanylpyrazine-2-carboxylate is sourced from PubChem (CID 66456341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).