methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate

C9H13NO2S — CID 65493645

IUPACmethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1(CC#N)CC1
InChIInChI=1S/C9H13NO2S/c1-12-8(11)6-13-7-9(2-3-9)4-5-10/h2-4,6-7H2,1H3
InChIKeyKBCGBYVVQVHMEW-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.59
Rot. Bonds5

About methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate

methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate (PubChem CID 65493645) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate
PubChem CID65493645
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Namemethyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1(CC#N)CC1
InChIInChI=1S/C9H13NO2S/c1-12-8(11)6-13-7-9(2-3-9)4-5-10/h2-4,6-7H2,1H3
InChIKeyKBCGBYVVQVHMEW-UHFFFAOYSA-N
XLogP1.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate (CID 65493645) is methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate is COC(=O)CSCC1(CC#N)CC1.
What is the InChIKey of methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate?
The InChIKey is KBCGBYVVQVHMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-12-8(11)6-13-7-9(2-3-9)4-5-10/h2-4,6-7H2,1H3.
What are the key properties of methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate?
methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate has a molecular weight of 199.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate is sourced from PubChem (CID 65493645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).