2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid

C15H23NO2S — CID 174412816

IUPAC2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid
SMILESCCC1(C(SC#N)C(=O)O)C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H23NO2S/c1-5-15(11(12(17)18)19-9-16)8-10-6-7-14(15,4)13(10,2)3/h10-11H,5-8H2,1-4H3,(H,17,18)/t10-,11?,14+,15?/m1/s1
InChIKeySYVJNWPKFYNBPO-XJZOAQGMSA-N
MW281.42 g/mol
LogP3.90
Rot. Bonds4

About 2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid

2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid (PubChem CID 174412816) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid.

Molecular Properties

Compound Name2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid
PubChem CID174412816
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid
SMILESCCC1(C(SC#N)C(=O)O)C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H23NO2S/c1-5-15(11(12(17)18)19-9-16)8-10-6-7-14(15,4)13(10,2)3/h10-11H,5-8H2,1-4H3,(H,17,18)/t10-,11?,14+,15?/m1/s1
InChIKeySYVJNWPKFYNBPO-XJZOAQGMSA-N
XLogP3.90
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid?
The IUPAC name of 2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid (CID 174412816) is 2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid.
What is the SMILES notation for 2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid?
The canonical SMILES for 2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid is CCC1(C(SC#N)C(=O)O)C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid?
The InChIKey is SYVJNWPKFYNBPO-XJZOAQGMSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-5-15(11(12(17)18)19-9-16)8-10-6-7-14(15,4)13(10,2)3/h10-11H,5-8H2,1-4H3,(H,17,18)/t10-,11?,14+,15?/m1/s1.
What are the key properties of 2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid?
2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid has a molecular weight of 281.42 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid is sourced from PubChem (CID 174412816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).