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

C13H21NOS — CID 6581701

IUPAC2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OCCSC#N)C2
InChIInChI=1S/C13H21NOS/c1-12(2)10-4-5-13(12,3)11(8-10)15-6-7-16-9-14/h10-11H,4-8H2,1-3H3/t10-,11+,13-/m0/s1
InChIKeyHHYIHEISKNFHJZ-LOWVWBTDSA-N
MW239.38 g/mol
LogP3.43
Rot. Bonds4

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

2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate (PubChem CID 6581701) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate.

Molecular Properties

Compound Name2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate
PubChem CID6581701
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](OCCSC#N)C2
InChIInChI=1S/C13H21NOS/c1-12(2)10-4-5-13(12,3)11(8-10)15-6-7-16-9-14/h10-11H,4-8H2,1-3H3/t10-,11+,13-/m0/s1
InChIKeyHHYIHEISKNFHJZ-LOWVWBTDSA-N
XLogP3.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate?
The IUPAC name of 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate (CID 6581701) is 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate.
What is the SMILES notation for 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate?
The canonical SMILES for 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate is CC1(C)[C@H]2CC[C@@]1(C)[C@H](OCCSC#N)C2.
What is the InChIKey of 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate?
The InChIKey is HHYIHEISKNFHJZ-LOWVWBTDSA-N. The full InChI is InChI=1S/C13H21NOS/c1-12(2)10-4-5-13(12,3)11(8-10)15-6-7-16-9-14/h10-11H,4-8H2,1-3H3/t10-,11+,13-/m0/s1.
What are the key properties of 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate?
2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate has a molecular weight of 239.38 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl thiocyanate is sourced from PubChem (CID 6581701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).