(1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide

C14H16O3S — CID 95565052

IUPAC(1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide
SMILESO=S1(=O)C[C@@H]2C[C@H]3O[C@H]3C[C@]2(c2ccccc2)C1
InChIInChI=1S/C14H16O3S/c15-18(16)8-11-6-12-13(17-12)7-14(11,9-18)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12+,13-,14+/m0/s1
InChIKeyJHSYGAFYGPNGTK-RFQIPJPRSA-N
MW264.35 g/mol
LogP1.53
Rot. Bonds1

About (1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide

(1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide (PubChem CID 95565052) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is (1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide.

Molecular Properties

Compound Name(1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide
PubChem CID95565052
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name(1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide
SMILESO=S1(=O)C[C@@H]2C[C@H]3O[C@H]3C[C@]2(c2ccccc2)C1
InChIInChI=1S/C14H16O3S/c15-18(16)8-11-6-12-13(17-12)7-14(11,9-18)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12+,13-,14+/m0/s1
InChIKeyJHSYGAFYGPNGTK-RFQIPJPRSA-N
XLogP1.53
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide
CID 90482706
2-[[(3aR,5S,6S,7aS)-6-chloro-2,2-dioxo-7a-phenyl-3,3a,4,5,6,7-hexahydro-1H-2-benzothiophen-5-yl]oxy]propan-2-ol
CID 95565048
(3R,4S)-3,4-dibromo-3-phenylthiolane 1,1-dioxide
CID 7452579
(1S,5R)-3-(benzenesulfonyl)-3-phenyl-6-oxabicyclo[3.1.0]hexane
CID 10870308
(1S,6R)-4-methyl-4-phenyl-3,7-dioxabicyclo[4.1.0]heptane
CID 10774046
(1R,5S)-1,5-diphenyl-6,7-dioxa-3λ6-thiabicyclo[3.2.2]nonane 3,3-dioxide
CID 10616425
(1R,8R,9S,13S)-1,8-diphenyl-14-oxa-11λ6-thiatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene 11,11-dioxide
CID 98554881
(1S,5S)-1-phenylbicyclo[3.1.0]hexan-3-one
CID 135055522
(1R,5R)-1-phenylbicyclo[3.1.0]hexan-3-one
CID 102073453
(3S,6R,8R,10S,11S,14S)-2,2,6,11-tetramethyl-12,12-diphenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 101253321
1-phenylbicyclo[4.1.0]heptane
CID 582374
3-(4-chlorophenyl)-1-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane 2,2-dioxide
CID 66561546

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide?
The IUPAC name of (1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide (CID 95565052) is (1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide.
What is the SMILES notation for (1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide?
The canonical SMILES for (1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide is O=S1(=O)C[C@@H]2C[C@H]3O[C@H]3C[C@]2(c2ccccc2)C1.
What is the InChIKey of (1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide?
The InChIKey is JHSYGAFYGPNGTK-RFQIPJPRSA-N. The full InChI is InChI=1S/C14H16O3S/c15-18(16)8-11-6-12-13(17-12)7-14(11,9-18)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2/t11-,12+,13-,14+/m0/s1.
What are the key properties of (1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide?
(1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide has a molecular weight of 264.35 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R,7R)-1-phenyl-4-oxa-9λ6-thiatricyclo[5.3.0.03,5]decane 9,9-dioxide is sourced from PubChem (CID 95565052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).