methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate

C11H14ClNO2S — CID 79629346

IUPACmethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ccc(Cl)cn1
InChIInChI=1S/C11H14ClNO2S/c1-11(2,10(14)15-3)7-16-9-5-4-8(12)6-13-9/h4-6H,7H2,1-3H3
InChIKeyCXXAFAUCBRCXRK-UHFFFAOYSA-N
MW259.76 g/mol
LogP3.03
Rot. Bonds4

About methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate

methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate (PubChem CID 79629346) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate
PubChem CID79629346
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Namemethyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CSc1ccc(Cl)cn1
InChIInChI=1S/C11H14ClNO2S/c1-11(2,10(14)15-3)7-16-9-5-4-8(12)6-13-9/h4-6H,7H2,1-3H3
InChIKeyCXXAFAUCBRCXRK-UHFFFAOYSA-N
XLogP3.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate (CID 79629346) is methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CSc1ccc(Cl)cn1.
What is the InChIKey of methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate?
The InChIKey is CXXAFAUCBRCXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-11(2,10(14)15-3)7-16-9-5-4-8(12)6-13-9/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate?
methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate has a molecular weight of 259.76 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-2-pyridinyl)sulfanyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 79629346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).