2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid

C13H19NO2S — CID 23189890

IUPAC2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
SMILESCC1(C)C2CCC1(C)C(C(SC#N)C(=O)O)C2
InChIInChI=1S/C13H19NO2S/c1-12(2)8-4-5-13(12,3)9(6-8)10(11(15)16)17-7-14/h8-10H,4-6H2,1-3H3,(H,15,16)
InChIKeyUTPUEOHQSXIUEI-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.12
Rot. Bonds3

About 2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid

2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid (PubChem CID 23189890) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid.

Molecular Properties

Compound Name2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
PubChem CID23189890
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
SMILESCC1(C)C2CCC1(C)C(C(SC#N)C(=O)O)C2
InChIInChI=1S/C13H19NO2S/c1-12(2)8-4-5-13(12,3)9(6-8)10(11(15)16)17-7-14/h8-10H,4-6H2,1-3H3,(H,15,16)
InChIKeyUTPUEOHQSXIUEI-UHFFFAOYSA-N
XLogP3.12
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.12
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-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid?
The IUPAC name of 2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid (CID 23189890) is 2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid.
What is the SMILES notation for 2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid?
The canonical SMILES for 2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid is CC1(C)C2CCC1(C)C(C(SC#N)C(=O)O)C2.
What is the InChIKey of 2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid?
The InChIKey is UTPUEOHQSXIUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-12(2)8-4-5-13(12,3)9(6-8)10(11(15)16)17-7-14/h8-10H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid?
2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid has a molecular weight of 253.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid is sourced from PubChem (CID 23189890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).