methyl 2-(2-cyanocyclohexyl)sulfanylacetate

C10H15NO2S — CID 43618058

IUPACmethyl 2-(2-cyanocyclohexyl)sulfanylacetate
SMILESCOC(=O)CSC1CCCCC1C#N
InChIInChI=1S/C10H15NO2S/c1-13-10(12)7-14-9-5-3-2-4-8(9)6-11/h8-9H,2-5,7H2,1H3
InChIKeyUZTQAJBGJIGUDH-UHFFFAOYSA-N
MW213.30 g/mol
LogP1.97
Rot. Bonds3

About methyl 2-(2-cyanocyclohexyl)sulfanylacetate

methyl 2-(2-cyanocyclohexyl)sulfanylacetate (PubChem CID 43618058) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is methyl 2-(2-cyanocyclohexyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(2-cyanocyclohexyl)sulfanylacetate
PubChem CID43618058
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Namemethyl 2-(2-cyanocyclohexyl)sulfanylacetate
SMILESCOC(=O)CSC1CCCCC1C#N
InChIInChI=1S/C10H15NO2S/c1-13-10(12)7-14-9-5-3-2-4-8(9)6-11/h8-9H,2-5,7H2,1H3
InChIKeyUZTQAJBGJIGUDH-UHFFFAOYSA-N
XLogP1.97
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyanocyclohexyl)sulfanylacetate?
The IUPAC name of methyl 2-(2-cyanocyclohexyl)sulfanylacetate (CID 43618058) is methyl 2-(2-cyanocyclohexyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(2-cyanocyclohexyl)sulfanylacetate?
The canonical SMILES for methyl 2-(2-cyanocyclohexyl)sulfanylacetate is COC(=O)CSC1CCCCC1C#N.
What is the InChIKey of methyl 2-(2-cyanocyclohexyl)sulfanylacetate?
The InChIKey is UZTQAJBGJIGUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-13-10(12)7-14-9-5-3-2-4-8(9)6-11/h8-9H,2-5,7H2,1H3.
What are the key properties of methyl 2-(2-cyanocyclohexyl)sulfanylacetate?
methyl 2-(2-cyanocyclohexyl)sulfanylacetate has a molecular weight of 213.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyanocyclohexyl)sulfanylacetate is sourced from PubChem (CID 43618058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).