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

C14H21NO2S — CID 174431619

IUPAC2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid
SMILESCC1(C(SC#N)C(=O)O)C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C14H21NO2S/c1-12(2)9-5-6-14(12,4)13(3,7-9)10(11(16)17)18-8-15/h9-10H,5-7H2,1-4H3,(H,16,17)/t9-,10?,13?,14+/m1/s1
InChIKeyRMGJGYNELNFRAK-JWVTYDKSSA-N
MW267.39 g/mol
LogP3.51
Rot. Bonds3

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

2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid (PubChem CID 174431619) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid.

Molecular Properties

Compound Name2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid
PubChem CID174431619
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid
SMILESCC1(C(SC#N)C(=O)O)C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C14H21NO2S/c1-12(2)9-5-6-14(12,4)13(3,7-9)10(11(16)17)18-8-15/h9-10H,5-7H2,1-4H3,(H,16,17)/t9-,10?,13?,14+/m1/s1
InChIKeyRMGJGYNELNFRAK-JWVTYDKSSA-N
XLogP3.51
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid?
The IUPAC name of 2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid (CID 174431619) is 2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid.
What is the SMILES notation for 2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid?
The canonical SMILES for 2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid is CC1(C(SC#N)C(=O)O)C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid?
The InChIKey is RMGJGYNELNFRAK-JWVTYDKSSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-12(2)9-5-6-14(12,4)13(3,7-9)10(11(16)17)18-8-15/h9-10H,5-7H2,1-4H3,(H,16,17)/t9-,10?,13?,14+/m1/s1.
What are the key properties of 2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid?
2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid has a molecular weight of 267.39 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid is sourced from PubChem (CID 174431619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).