(1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile

C14H13NO2S — CID 10706419

IUPAC(1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESCc1ccc([S@](=O)[C@@H]2[C@H](C#N)[C@@H]3C=C[C@H]2O3)cc1
InChIInChI=1S/C14H13NO2S/c1-9-2-4-10(5-3-9)18(16)14-11(8-15)12-6-7-13(14)17-12/h2-7,11-14H,1H3/t11-,12+,13-,14-,18+/m1/s1
InChIKeyHCCPARUXDHYKJQ-FWIBFFJGSA-N
MW259.33 g/mol
LogP1.95
Rot. Bonds2

About (1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile

(1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile (PubChem CID 10706419) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
PubChem CID10706419
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name(1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESCc1ccc([S@](=O)[C@@H]2[C@H](C#N)[C@@H]3C=C[C@H]2O3)cc1
InChIInChI=1S/C14H13NO2S/c1-9-2-4-10(5-3-9)18(16)14-11(8-15)12-6-7-13(14)17-12/h2-7,11-14H,1H3/t11-,12+,13-,14-,18+/m1/s1
InChIKeyHCCPARUXDHYKJQ-FWIBFFJGSA-N
XLogP1.95
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,6S)-2-methyl-6-[(R)-(4-methylphenyl)sulfinyl]cyclohex-3-ene-1-carbonitrile
CID 10730010
(2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane
CID 10656772
(3aR,4R,7R,7aR)-2-(4-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99724475
1-(2-bromocyclopenta-2,4-dien-1-yl)sulfinyl-4-methylbenzene
CID 102320988
ethyl (1S,2R,3R,10bS)-1-cyano-2-[(R)-(4-methylphenyl)sulfinyl]-1,2,3,10b-tetrahydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 53253524
(1S,2S,3S,4R)-2-chloro-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]heptane
CID 11896919
2-chloro-3-(4-methylphenyl)sulfinylbicyclo[2.2.1]heptane
CID 5010569
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
(1R,2R,3S,4S)-3-(benzenesulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 10869044
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
(R)-4-methylbenzenesulfinyl chloride
CID 98048897
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The IUPAC name of (1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile (CID 10706419) is (1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile.
What is the SMILES notation for (1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The canonical SMILES for (1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile is Cc1ccc([S@](=O)[C@@H]2[C@H](C#N)[C@@H]3C=C[C@H]2O3)cc1.
What is the InChIKey of (1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The InChIKey is HCCPARUXDHYKJQ-FWIBFFJGSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-9-2-4-10(5-3-9)18(16)14-11(8-15)12-6-7-13(14)17-12/h2-7,11-14H,1H3/t11-,12+,13-,14-,18+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
(1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile has a molecular weight of 259.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile is sourced from PubChem (CID 10706419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).