methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate

C15H17NO2S — CID 114000326

IUPACmethyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2c(C)cccc2C#N)CC1
InChIInChI=1S/C15H17NO2S/c1-11-4-3-5-12(9-16)14(11)19-10-15(6-7-15)8-13(17)18-2/h3-5H,6-8,10H2,1-2H3
InChIKeyHCONJYKMGUHJRN-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.30
Rot. Bonds5

About methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000326) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID114000326
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Namemethyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2c(C)cccc2C#N)CC1
InChIInChI=1S/C15H17NO2S/c1-11-4-3-5-12(9-16)14(11)19-10-15(6-7-15)8-13(17)18-2/h3-5H,6-8,10H2,1-2H3
InChIKeyHCONJYKMGUHJRN-UHFFFAOYSA-N
XLogP3.30
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate (CID 114000326) is methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2c(C)cccc2C#N)CC1.
What is the InChIKey of methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is HCONJYKMGUHJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11-4-3-5-12(9-16)14(11)19-10-15(6-7-15)8-13(17)18-2/h3-5H,6-8,10H2,1-2H3.
What are the key properties of methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 275.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).