cyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate

C16H20N2O2S — CID 651334

IUPACcyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCc1cc(C)c(C#N)c(SCC(=O)OC2CCCCC2)n1
InChIInChI=1S/C16H20N2O2S/c1-11-8-12(2)18-16(14(11)9-17)21-10-15(19)20-13-6-4-3-5-7-13/h8,13H,3-7,10H2,1-2H3
InChIKeyRKGONRUOLKDFSM-UHFFFAOYSA-N
MW304.41 g/mol
LogP3.54
Rot. Bonds4

About cyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate

cyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 651334) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is cyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
PubChem CID651334
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Namecyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate
SMILESCc1cc(C)c(C#N)c(SCC(=O)OC2CCCCC2)n1
InChIInChI=1S/C16H20N2O2S/c1-11-8-12(2)18-16(14(11)9-17)21-10-15(19)20-13-6-4-3-5-7-13/h8,13H,3-7,10H2,1-2H3
InChIKeyRKGONRUOLKDFSM-UHFFFAOYSA-N
XLogP3.54
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate (CID 651334) is cyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is Cc1cc(C)c(C#N)c(SCC(=O)OC2CCCCC2)n1.
What is the InChIKey of cyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is RKGONRUOLKDFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-8-12(2)18-16(14(11)9-17)21-10-15(19)20-13-6-4-3-5-7-13/h8,13H,3-7,10H2,1-2H3.
What are the key properties of cyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate?
cyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 304.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 651334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).