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

C13H19NO2S — CID 118693007

IUPAC2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](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)/t8-,9+,10?,13+/m1/s1
InChIKeyUTPUEOHQSXIUEI-WNOSKNQISA-N
MW253.37 g/mol
LogP3.12
Rot. Bonds3

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

2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid (PubChem CID 118693007) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid.

Molecular Properties

Compound Name2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
PubChem CID118693007
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](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)/t8-,9+,10?,13+/m1/s1
InChIKeyUTPUEOHQSXIUEI-WNOSKNQISA-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'}

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

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Related Compounds

2-[2-(Trifluoromethylsulfanyl)ethyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 116616865
7-[3-(2-Hexylsulfanylethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 20215248
2-Thiocyanato-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
CID 23189890
7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 53842174
Thiocyanato 2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate
CID 53846240
7-(2-Carboxyethylsulfanylmethyl)bicyclo[2.2.1]heptane-7-carboxylic acid
CID 67744536
2-[(1S,4R)-2-ethyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid
CID 174412816
2-[(1S,4R)-1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl]-2-thiocyanatoacetic acid
CID 174431619
2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 174510539
ethyl 2-thiocyanato-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 175354624
2-Sulfanyl-2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid
CID 175755529
2-(3-Methylsulfonylpropyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 55162546

Frequently Asked Questions

What is the IUPAC name of 2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?
The IUPAC name of 2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid (CID 118693007) is 2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid.
What is the SMILES notation for 2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?
The canonical SMILES for 2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](C(SC#N)C(=O)O)C2.
What is the InChIKey of 2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?
The InChIKey is UTPUEOHQSXIUEI-WNOSKNQISA-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)/t8-,9+,10?,13+/m1/s1.
What are the key properties of 2-thiocyanato-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid?
2-thiocyanato-2-[(1S,2R,4R)-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-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetic acid is sourced from PubChem (CID 118693007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).