[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate

C16H23NO2S — CID 174418190

IUPAC[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate
SMILESCCC=C(SC#N)C(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C16H23NO2S/c1-5-6-12(20-10-17)14(18)19-13-9-11-7-8-16(13,4)15(11,2)3/h6,11,13H,5,7-9H2,1-4H3/t11-,13?,16-/m1/s1
InChIKeyGOTWYXRMEMBOSH-UJBKNGIVSA-N
MW293.43 g/mol
LogP4.25
Rot. Bonds4

About [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate

[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate (PubChem CID 174418190) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate.

Molecular Properties

Compound Name[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate
PubChem CID174418190
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate
SMILESCCC=C(SC#N)C(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C16H23NO2S/c1-5-6-12(20-10-17)14(18)19-13-9-11-7-8-16(13,4)15(11,2)3/h6,11,13H,5,7-9H2,1-4H3/t11-,13?,16-/m1/s1
InChIKeyGOTWYXRMEMBOSH-UJBKNGIVSA-N
XLogP4.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloroprop-2-enoate
CID 139519667
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
2-O-chloro 1-O-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] oxalate;2-thiocyanatoacetic acid
CID 174393297
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
CID 174833165
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) (E)-2-methylbut-2-enedioate
CID 171775158
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate
CID 15965832
2-thiocyanatoacetic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 174747103

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate?
The IUPAC name of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate (CID 174418190) is [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate.
What is the SMILES notation for [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate?
The canonical SMILES for [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate is CCC=C(SC#N)C(=O)OC1C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate?
The InChIKey is GOTWYXRMEMBOSH-UJBKNGIVSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-5-6-12(20-10-17)14(18)19-13-9-11-7-8-16(13,4)15(11,2)3/h6,11,13H,5,7-9H2,1-4H3/t11-,13?,16-/m1/s1.
What are the key properties of [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate?
[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate has a molecular weight of 293.43 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatopent-2-enoate is sourced from PubChem (CID 174418190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).