methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate

C10H13NO2S — CID 73349351

IUPACmethyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1CC2CC1C[C@@H]2N=C=S
InChIInChI=1S/C10H13NO2S/c1-13-10(12)8-3-7-2-6(8)4-9(7)11-5-14/h6-9H,2-4H2,1H3/t6?,7?,8-,9-/m0/s1
InChIKeyDCALCCIPFVJFMU-PEBLOWIWSA-N
MW211.29 g/mol
LogP1.68
Rot. Bonds2

About methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate

methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 73349351) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID73349351
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Namemethyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@H]1CC2CC1C[C@@H]2N=C=S
InChIInChI=1S/C10H13NO2S/c1-13-10(12)8-3-7-2-6(8)4-9(7)11-5-14/h6-9H,2-4H2,1H3/t6?,7?,8-,9-/m0/s1
InChIKeyDCALCCIPFVJFMU-PEBLOWIWSA-N
XLogP1.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2S,5S)-5-isothiocyanato-2-bicyclo[2.2.1]heptanyl]ethanone
CID 73355405
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
trans-dimethyl (1R,2R)-4-(hydroxymethyl)cyclopentane-1,2-dicarboxylate
CID 10330914
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196
ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90923052
methyl (1R,4S,5R)-2-azabicyclo[2.2.1]heptane-5-carboxylate
CID 121227040

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate (CID 73349351) is methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@H]1CC2CC1C[C@@H]2N=C=S.
What is the InChIKey of methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DCALCCIPFVJFMU-PEBLOWIWSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-13-10(12)8-3-7-2-6(8)4-9(7)11-5-14/h6-9H,2-4H2,1H3/t6?,7?,8-,9-/m0/s1.
What are the key properties of methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate?
methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 211.29 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-5-isothiocyanatobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 73349351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).