[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate

C14H20N2O2S2 — CID 98284660

IUPAC[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate
SMILESC[C@H]1[C@@H](OC(=O)CSc2nncs2)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C14H20N2O2S2/c1-8-10-4-9(14(10,2)3)5-11(8)18-12(17)6-19-13-16-15-7-20-13/h7-11H,4-6H2,1-3H3/t8-,9-,10-,11+/m1/s1
InChIKeyHCDFNNFXTGQEET-DBIOUOCHSA-N
MW312.46 g/mol
LogP3.24
Rot. Bonds4

About [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate

[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate (PubChem CID 98284660) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate
PubChem CID98284660
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate
SMILESC[C@H]1[C@@H](OC(=O)CSc2nncs2)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C14H20N2O2S2/c1-8-10-4-9(14(10,2)3)5-11(8)18-12(17)6-19-13-16-15-7-20-13/h7-11H,4-6H2,1-3H3/t8-,9-,10-,11+/m1/s1
InChIKeyHCDFNNFXTGQEET-DBIOUOCHSA-N
XLogP3.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate?
The IUPAC name of [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate (CID 98284660) is [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate?
The canonical SMILES for [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate is C[C@H]1[C@@H](OC(=O)CSc2nncs2)C[C@H]2C[C@H]1C2(C)C.
What is the InChIKey of [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate?
The InChIKey is HCDFNNFXTGQEET-DBIOUOCHSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-8-10-4-9(14(10,2)3)5-11(8)18-12(17)6-19-13-16-15-7-20-13/h7-11H,4-6H2,1-3H3/t8-,9-,10-,11+/m1/s1.
What are the key properties of [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate?
[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate has a molecular weight of 312.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(1,3,4-thiadiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 98284660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).