ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate

C10H14ClN3O3S — CID 55125151

IUPACethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(Cl)nc(OC(C)C)n1
InChIInChI=1S/C10H14ClN3O3S/c1-4-16-7(15)5-18-10-13-8(11)12-9(14-10)17-6(2)3/h6H,4-5H2,1-3H3
InChIKeyYJMHDMMUYDQCMF-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.97
Rot. Bonds6

About ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate

ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate (PubChem CID 55125151) has the molecular formula C10H14ClN3O3S and a molecular weight of 291.76 g/mol. Its IUPAC name is ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate
PubChem CID55125151
Molecular FormulaC10H14ClN3O3S
Molecular Weight291.76 g/mol
Exact Mass291.04
IUPAC Nameethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(Cl)nc(OC(C)C)n1
InChIInChI=1S/C10H14ClN3O3S/c1-4-16-7(15)5-18-10-13-8(11)12-9(14-10)17-6(2)3/h6H,4-5H2,1-3H3
InChIKeyYJMHDMMUYDQCMF-UHFFFAOYSA-N
XLogP1.97
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate (CID 55125151) is ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate is CCOC(=O)CSc1nc(Cl)nc(OC(C)C)n1.
What is the InChIKey of ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate?
The InChIKey is YJMHDMMUYDQCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3S/c1-4-16-7(15)5-18-10-13-8(11)12-9(14-10)17-6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate?
ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate has a molecular weight of 291.76 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)sulfanyl]acetate is sourced from PubChem (CID 55125151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).