methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate

C9H10ClNO2S — CID 62464482

IUPACmethyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccnc1Cl
InChIInChI=1S/C9H10ClNO2S/c1-13-8(12)6-14-5-7-3-2-4-11-9(7)10/h2-4H,5-6H2,1H3
InChIKeyPBHHQUNXFVWCDB-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.14
Rot. Bonds4

About methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate

methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate (PubChem CID 62464482) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate
PubChem CID62464482
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Namemethyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccnc1Cl
InChIInChI=1S/C9H10ClNO2S/c1-13-8(12)6-14-5-7-3-2-4-11-9(7)10/h2-4H,5-6H2,1H3
InChIKeyPBHHQUNXFVWCDB-UHFFFAOYSA-N
XLogP2.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[1-(6-Chloro-3-pyridinyl)ethyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 24779784
Ethanethioic acid, S-[2-(4-pyridinyl)ethyl] ester
CID 1521763
{[2-(6-Methyl-3-pyridinyl)ethyl]thio}acetic acid
CID 1908695
Pyridine, 3-((ethylthio)methyl)-
CID 3025109
Pyridine, 3-((propylthio)methyl)-
CID 3025112
Pyridine, 3-((butylthio)methyl)-
CID 3025144
3-(6-Chloro-pyridin-3-yl)-acrylic acid ethyl ester
CID 10846187
(E)-Methyl 3-(2-chloro-5-methylpyridin-3-YL)-acrylate
CID 44517075
methyl (Z)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-enoate
CID 44517078
[(6-Chloro-3-pyridinyl)methyl-methyl-oxo-lambda6-sulfanylidene]cyanamide
CID 24881118
Ethyl 3-(6-chloro-3-pyridyl)prop-2-ynoate
CID 73355297
Pyridine, 4-(2-(ethylthio)ethyl)-, ethanedioate (1:1)
CID 2830967

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate?
The IUPAC name of methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate (CID 62464482) is methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate is COC(=O)CSCc1cccnc1Cl.
What is the InChIKey of methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate?
The InChIKey is PBHHQUNXFVWCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c1-13-8(12)6-14-5-7-3-2-4-11-9(7)10/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate?
methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate has a molecular weight of 231.70 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate is sourced from PubChem (CID 62464482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).