methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate

C12H16ClN3O3S — CID 107777604

IUPACmethyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCCOc1nc(Cl)nc(SCC2(CC(=O)OC)CC2)n1
InChIInChI=1S/C12H16ClN3O3S/c1-3-19-10-14-9(13)15-11(16-10)20-7-12(4-5-12)6-8(17)18-2/h3-7H2,1-2H3
InChIKeySSHGRCKWDPBHPV-UHFFFAOYSA-N
MW317.80 g/mol
LogP2.36
Rot. Bonds7

About methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777604) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777604
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Namemethyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCCOc1nc(Cl)nc(SCC2(CC(=O)OC)CC2)n1
InChIInChI=1S/C12H16ClN3O3S/c1-3-19-10-14-9(13)15-11(16-10)20-7-12(4-5-12)6-8(17)18-2/h3-7H2,1-2H3
InChIKeySSHGRCKWDPBHPV-UHFFFAOYSA-N
XLogP2.36
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate with MolForge

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Related Compounds

methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776902
methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107778804
methyl 2-[1-[(4-methylpyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777017
methyl 2-[1-(quinazolin-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107777058
methyl 2-[1-[(5-bromo-6-chloropyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114071822
methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777569
5-chloro-6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 107777172
ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylate
CID 107776900
methyl 2-[1-[(4-chlorophthalazin-1-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777562
methyl 2-[1-[[3-chloro-4-(1-hydroxyethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778406
methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776887
methyl 2-[1-[[2-(1-hydroxypropyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107778409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107777604) is methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate is CCOc1nc(Cl)nc(SCC2(CC(=O)OC)CC2)n1.
What is the InChIKey of methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is SSHGRCKWDPBHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c1-3-19-10-14-9(13)15-11(16-10)20-7-12(4-5-12)6-8(17)18-2/h3-7H2,1-2H3.
What are the key properties of methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 317.80 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).