(1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide

C13H14OS3 — CID 139053364

IUPAC(1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide
SMILESO=[S@@]1S[C@@H]2[C@H]3CC[C@H](C3)[C@]2(c2ccccc2)S1
InChIInChI=1S/C13H14OS3/c14-17-15-12-9-6-7-11(8-9)13(12,16-17)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2/t9-,11+,12+,13-,17+/m0/s1
InChIKeyVPRYMHDSGOFMDD-CPCNZPCVSA-N
MW282.45 g/mol
LogP3.74
Rot. Bonds1

About (1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide

(1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide (PubChem CID 139053364) has the molecular formula C13H14OS3 and a molecular weight of 282.45 g/mol. Its IUPAC name is (1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide.

Molecular Properties

Compound Name(1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide
PubChem CID139053364
Molecular FormulaC13H14OS3
Molecular Weight282.45 g/mol
Exact Mass282.02
IUPAC Name(1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide
SMILESO=[S@@]1S[C@@H]2[C@H]3CC[C@H](C3)[C@]2(c2ccccc2)S1
InChIInChI=1S/C13H14OS3/c14-17-15-12-9-6-7-11(8-9)13(12,16-17)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2/t9-,11+,12+,13-,17+/m0/s1
InChIKeyVPRYMHDSGOFMDD-CPCNZPCVSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,4R)-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 98544518
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CID 93484070
4,5-dimethoxy-2-phenyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 141194924
(1R,2R,8R,9S)-5-cyclohexyl-2-phenyl-3,4,6,7-tetraoxatricyclo[7.2.1.02,8]dodecane
CID 10958483
1,8-diphenyl-15-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadeca-9,11,13-triene
CID 3757880
(1S,2R,4S)-N,3,3-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-amine
CID 98517097
(1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride
CID 54601333
9-cyclopentyl-9-phenylfluorene
CID 59853281
(1S,2S,4S,5S)-2,5-diphenylbicyclo[2.2.2]octane-2,5-diol
CID 102394806
2-cyclopropyl-1,5-dimethyl-5-phenylpiperazine
CID 64862132
4a-phenyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 583150
(1R,2R,10R,11S)-2-phenyl-3,4,8,9-tetraoxatricyclo[9.2.1.02,10]tetradecane
CID 10564398

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide?
The IUPAC name of (1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide (CID 139053364) is (1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide.
What is the SMILES notation for (1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide?
The canonical SMILES for (1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide is O=[S@@]1S[C@@H]2[C@H]3CC[C@H](C3)[C@]2(c2ccccc2)S1.
What is the InChIKey of (1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide?
The InChIKey is VPRYMHDSGOFMDD-CPCNZPCVSA-N. The full InChI is InChI=1S/C13H14OS3/c14-17-15-12-9-6-7-11(8-9)13(12,16-17)10-4-2-1-3-5-10/h1-5,9,11-12H,6-8H2/t9-,11+,12+,13-,17+/m0/s1.
What are the key properties of (1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide?
(1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide has a molecular weight of 282.45 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide is sourced from PubChem (CID 139053364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).