2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide

C14H22N2OS — CID 47181974

IUPAC2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)CSCC#N)C2
InChIInChI=1S/C14H22N2OS/c1-13(2)10-4-5-14(13,3)11(8-10)16-12(17)9-18-7-6-15/h10-11H,4-5,7-9H2,1-3H3,(H,16,17)
InChIKeyTUVIFURKYYPTCJ-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.57
Rot. Bonds4

About 2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide

2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide (PubChem CID 47181974) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
PubChem CID47181974
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
SMILESCC1(C)C2CCC1(C)C(NC(=O)CSCC#N)C2
InChIInChI=1S/C14H22N2OS/c1-13(2)10-4-5-14(13,3)11(8-10)16-12(17)9-18-7-6-15/h10-11H,4-5,7-9H2,1-3H3,(H,16,17)
InChIKeyTUVIFURKYYPTCJ-UHFFFAOYSA-N
XLogP2.57
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide (CID 47181974) is 2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide is CC1(C)C2CCC1(C)C(NC(=O)CSCC#N)C2.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
The InChIKey is TUVIFURKYYPTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-13(2)10-4-5-14(13,3)11(8-10)16-12(17)9-18-7-6-15/h10-11H,4-5,7-9H2,1-3H3,(H,16,17).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide?
2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide has a molecular weight of 266.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide is sourced from PubChem (CID 47181974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).