[(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate

C15H14ClNO3S — CID 10381563

IUPAC[(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
SMILESCC(=O)O[C@@]1(C#N)C[C@@H]2O[C@H]1[C@@H](Sc1ccccc1)[C@@H]2Cl
InChIInChI=1S/C15H14ClNO3S/c1-9(18)20-15(8-17)7-11-12(16)13(14(15)19-11)21-10-5-3-2-4-6-10/h2-6,11-14H,7H2,1H3/t11-,12+,13-,14-,15+/m0/s1
InChIKeyBXIDHLCHAUGVRE-AIEDFZFUSA-N
MW323.80 g/mol
LogP2.75
Rot. Bonds3

About [(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate

[(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate (PubChem CID 10381563) has the molecular formula C15H14ClNO3S and a molecular weight of 323.80 g/mol. Its IUPAC name is [(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
PubChem CID10381563
Molecular FormulaC15H14ClNO3S
Molecular Weight323.80 g/mol
Exact Mass323.04
IUPAC Name[(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate
SMILESCC(=O)O[C@@]1(C#N)C[C@@H]2O[C@H]1[C@@H](Sc1ccccc1)[C@@H]2Cl
InChIInChI=1S/C15H14ClNO3S/c1-9(18)20-15(8-17)7-11-12(16)13(14(15)19-11)21-10-5-3-2-4-6-10/h2-6,11-14H,7H2,1H3/t11-,12+,13-,14-,15+/m0/s1
InChIKeyBXIDHLCHAUGVRE-AIEDFZFUSA-N
XLogP2.75
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.80
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(1R,2S,5S,6R,7R)-6-chloro-2-methyl-2-phenylmethoxy-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octane
CID 10022317
(1R,2S,4S,5S,6S)-6-chloro-2-methyl-2-phenylmethoxy-5-phenylsulfanyl-7-oxabicyclo[2.2.1]heptane
CID 10021462
(1R,2S,5S,6S,7S)-7-chloro-2-methyl-2-phenylmethoxy-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octane
CID 10362085
[(3R,6R)-6-hydroxy-2-methyl-4-methylsulfanylcarbonyloxy-5-phenylsulfanyloxan-3-yl] acetate
CID 134844825
(1-cyano-2-methyl-2-phenylcyclopropyl) acetate
CID 539178
methyl (3aS,4S,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylsulfanyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate
CID 14630144
(2-methyl-6-phenylsulfanyloxan-3-yl) acetate
CID 58766983
(1-phenylsulfanylcyclopropyl) acetate
CID 10954773
[(1R,4R)-2-cyano-2-bicyclo[2.2.2]oct-5-enyl] acetate
CID 134893695
(1R,2S,6R,7R,8S,9S)-8-chloro-9-phenylsulfanyl-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124771137
methyl (1S,2S,4R)-1,2-dicyano-4-phenylsulfanylcyclobutane-1-carboxylate
CID 134918554
[(2aS,8aR)-2,2-dimethyl-3,8-dioxo-1,8a-dihydrocyclobuta[b]naphthalen-2a-yl] acetate
CID 15258350

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
The IUPAC name of [(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate (CID 10381563) is [(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
The canonical SMILES for [(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate is CC(=O)O[C@@]1(C#N)C[C@@H]2O[C@H]1[C@@H](Sc1ccccc1)[C@@H]2Cl.
What is the InChIKey of [(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
The InChIKey is BXIDHLCHAUGVRE-AIEDFZFUSA-N. The full InChI is InChI=1S/C15H14ClNO3S/c1-9(18)20-15(8-17)7-11-12(16)13(14(15)19-11)21-10-5-3-2-4-6-10/h2-6,11-14H,7H2,1H3/t11-,12+,13-,14-,15+/m0/s1.
What are the key properties of [(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate?
[(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate has a molecular weight of 323.80 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5R,6R)-5-chloro-2-cyano-6-phenylsulfanyl-7-oxabicyclo[2.2.1]heptan-2-yl] acetate is sourced from PubChem (CID 10381563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).