methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate

C7H8ClN3O3S — CID 62859195

IUPACmethyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(Cl)nc(OC)n1
InChIInChI=1S/C7H8ClN3O3S/c1-13-4(12)3-15-7-10-5(8)9-6(11-7)14-2/h3H2,1-2H3
InChIKeySIGDPSNCJBBMJG-UHFFFAOYSA-N
MW249.68 g/mol
LogP0.80
Rot. Bonds4

About methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate

methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate (PubChem CID 62859195) has the molecular formula C7H8ClN3O3S and a molecular weight of 249.68 g/mol. Its IUPAC name is methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate
PubChem CID62859195
Molecular FormulaC7H8ClN3O3S
Molecular Weight249.68 g/mol
Exact Mass249.00
IUPAC Namemethyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate
SMILESCOC(=O)CSc1nc(Cl)nc(OC)n1
InChIInChI=1S/C7H8ClN3O3S/c1-13-4(12)3-15-7-10-5(8)9-6(11-7)14-2/h3H2,1-2H3
InChIKeySIGDPSNCJBBMJG-UHFFFAOYSA-N
XLogP0.80
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.68
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate (CID 62859195) is methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate is COC(=O)CSc1nc(Cl)nc(OC)n1.
What is the InChIKey of methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate?
The InChIKey is SIGDPSNCJBBMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3O3S/c1-13-4(12)3-15-7-10-5(8)9-6(11-7)14-2/h3H2,1-2H3.
What are the key properties of methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate?
methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate has a molecular weight of 249.68 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 62859195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).