[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate

C19H27NO3S2 — CID 53354111

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1OC(Sc2ccccn2)CS1
InChIInChI=1S/C19H27NO3S2/c1-12(2)14-8-7-13(3)10-15(14)22-18(21)19-23-17(11-24-19)25-16-6-4-5-9-20-16/h4-6,9,12-15,17,19H,7-8,10-11H2,1-3H3/t13-,14+,15-,17?,19+/m1/s1
InChIKeyVGMJWRHFRLSKIT-MITAZFILSA-N
MW381.56 g/mol
LogP4.59
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate (PubChem CID 53354111) has the molecular formula C19H27NO3S2 and a molecular weight of 381.56 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate
PubChem CID53354111
Molecular FormulaC19H27NO3S2
Molecular Weight381.56 g/mol
Exact Mass381.14
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1OC(Sc2ccccn2)CS1
InChIInChI=1S/C19H27NO3S2/c1-12(2)14-8-7-13(3)10-15(14)22-18(21)19-23-17(11-24-19)25-16-6-4-5-9-20-16/h4-6,9,12-15,17,19H,7-8,10-11H2,1-3H3/t13-,14+,15-,17?,19+/m1/s1
InChIKeyVGMJWRHFRLSKIT-MITAZFILSA-N
XLogP4.59
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate (CID 53354111) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1OC(Sc2ccccn2)CS1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate?
The InChIKey is VGMJWRHFRLSKIT-MITAZFILSA-N. The full InChI is InChI=1S/C19H27NO3S2/c1-12(2)14-8-7-13(3)10-15(14)22-18(21)19-23-17(11-24-19)25-16-6-4-5-9-20-16/h4-6,9,12-15,17,19H,7-8,10-11H2,1-3H3/t13-,14+,15-,17?,19+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate has a molecular weight of 381.56 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 53354111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).