methyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate

C15H23NO2S — CID 107777457

IUPACmethyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC2CCCCCC2C#N)CC1
InChIInChI=1S/C15H23NO2S/c1-18-14(17)9-15(7-8-15)11-19-13-6-4-2-3-5-12(13)10-16/h12-13H,2-9,11H2,1H3
InChIKeyZCTJTOPLXUXGHO-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.54
Rot. Bonds5

About methyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777457) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is methyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777457
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Namemethyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC2CCCCCC2C#N)CC1
InChIInChI=1S/C15H23NO2S/c1-18-14(17)9-15(7-8-15)11-19-13-6-4-2-3-5-12(13)10-16/h12-13H,2-9,11H2,1H3
InChIKeyZCTJTOPLXUXGHO-UHFFFAOYSA-N
XLogP3.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.54
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-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate (CID 107777457) is methyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSC2CCCCCC2C#N)CC1.
What is the InChIKey of methyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is ZCTJTOPLXUXGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-18-14(17)9-15(7-8-15)11-19-13-6-4-2-3-5-12(13)10-16/h12-13H,2-9,11H2,1H3.
What are the key properties of methyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 281.42 g/mol, XLogP of 3.54, 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-cyanocycloheptyl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).