methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate

C8H7Cl2NO2S — CID 4053646

IUPACmethyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate
SMILESCOC(=O)CSc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C8H7Cl2NO2S/c1-13-8(12)4-14-5-2-6(9)11-7(10)3-5/h2-3H,4H2,1H3
InChIKeyHVCSUZVFRPESBM-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.65
Rot. Bonds3

About methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate

methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate (PubChem CID 4053646) has the molecular formula C8H7Cl2NO2S and a molecular weight of 252.12 g/mol. Its IUPAC name is methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate
PubChem CID4053646
Molecular FormulaC8H7Cl2NO2S
Molecular Weight252.12 g/mol
Exact Mass250.96
IUPAC Namemethyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate
SMILESCOC(=O)CSc1cc(Cl)nc(Cl)c1
InChIInChI=1S/C8H7Cl2NO2S/c1-13-8(12)4-14-5-2-6(9)11-7(10)3-5/h2-3H,4H2,1H3
InChIKeyHVCSUZVFRPESBM-UHFFFAOYSA-N
XLogP2.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.65
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

2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetyl chloride
CID 86151433
methyl 2-(6-chloro-2-phenylpyrimidin-4-yl)sulfanylacetate
CID 112559696
methyl 2-[(2-amino-6-chloro-3-pyridinyl)sulfanyl]acetate
CID 156861837
2,4-bis[(2-methoxy-2-oxoethyl)sulfanyl]phenolate
CID 19356368
methyl 2-[3-fluoro-5-(hydroxymethyl)phenyl]sulfanylacetate
CID 106533869
methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 3521492
methyl 2-[3-chloro-4-(ethylaminomethyl)phenyl]sulfanylacetate
CID 114064963
methyl 2-[4-chloro-2-(hydroxymethyl)phenyl]sulfanylacetate
CID 114865527
methyl 4-(2,6-dichloro-4-pyridinyl)but-3-ynoate
CID 170470553
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
methyl 5,5-dichloro-3-(2,6-dichloro-4-pyridinyl)pent-4-enoate
CID 57157185
methyl 4-[(2,6-dichloro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 4598855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate (CID 4053646) is methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate is COC(=O)CSc1cc(Cl)nc(Cl)c1.
What is the InChIKey of methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate?
The InChIKey is HVCSUZVFRPESBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NO2S/c1-13-8(12)4-14-5-2-6(9)11-7(10)3-5/h2-3H,4H2,1H3.
What are the key properties of methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate?
methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate has a molecular weight of 252.12 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dichloro-4-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 4053646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).