ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate

C15H23NO2S — CID 175354624

IUPACethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCOC(=O)C(SC#N)C1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H23NO2S/c1-5-18-13(17)12(19-9-16)11-8-10-6-7-15(11,4)14(10,2)3/h10-12H,5-8H2,1-4H3/t10-,11?,12?,15-/m1/s1
InChIKeyCFSHJZMDOBGZDR-TVRADYJESA-N
MW281.42 g/mol
LogP3.59
Rot. Bonds4

About ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate

ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 175354624) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Nameethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID175354624
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Nameethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
SMILESCCOC(=O)C(SC#N)C1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H23NO2S/c1-5-18-13(17)12(19-9-16)11-8-10-6-7-15(11,4)14(10,2)3/h10-12H,5-8H2,1-4H3/t10-,11?,12?,15-/m1/s1
InChIKeyCFSHJZMDOBGZDR-TVRADYJESA-N
XLogP3.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate (CID 175354624) is ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate is CCOC(=O)C(SC#N)C1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is CFSHJZMDOBGZDR-TVRADYJESA-N. The full InChI is InChI=1S/C15H23NO2S/c1-5-18-13(17)12(19-9-16)11-8-10-6-7-15(11,4)14(10,2)3/h10-12H,5-8H2,1-4H3/t10-,11?,12?,15-/m1/s1.
What are the key properties of ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate?
ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 281.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 175354624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).