(1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene

C18H20OS — CID 124779593

IUPAC(1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
SMILESO=[S@](c1ccccc1)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H20OS/c19-20(14-4-2-1-3-5-14)16-10-13-9-15(16)18-12-7-6-11(8-12)17(13)18/h1-5,11-13,15-16H,6-10H2/t11-,12-,13+,15+,16+,20+/m0/s1
InChIKeyOITBQIGRFXNGRO-RLRURZOPSA-N
MW284.42 g/mol
LogP3.93
Rot. Bonds2

About (1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene

(1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene (PubChem CID 124779593) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is (1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene.

Molecular Properties

Compound Name(1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
PubChem CID124779593
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name(1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
SMILESO=[S@](c1ccccc1)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2
InChIInChI=1S/C18H20OS/c19-20(14-4-2-1-3-5-14)16-10-13-9-15(16)18-12-7-6-11(8-12)17(13)18/h1-5,11-13,15-16H,6-10H2/t11-,12-,13+,15+,16+,20+/m0/s1
InChIKeyOITBQIGRFXNGRO-RLRURZOPSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfinyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 13024382
(1R,3R,4S,6S,8R)-4-(benzenesulfonyl)tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 98557719
trans-(1R,2R)-2-(benzenesulfinyl)cycloheptan-1-ol
CID 101030162
trans-(1R,2R)-2-(benzenesulfinyl)cyclooctan-1-ol
CID 101030165
(9S,11S)-9,11-diphenyltetracyclo[6.3.1.13,6.02,7]tridec-2(7)-en-10-one
CID 117069734
3-(benzenesulfinyl)-2-methylcyclopentan-1-one
CID 64909171
(1S,3R,6S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 12649555
5-(benzenesulfinyl)-2,2-dimethylcyclopentan-1-amine
CID 79862819
cyclopent-2-en-1-ylsulfinylbenzene
CID 131853878
4-(benzenesulfinyl)-5-ethyloxolan-2-one
CID 86031247
3-(benzenesulfinyl)azetidine
CID 126978660
3-(benzenesulfinyl)pyrrolidine
CID 84666467

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene?
The IUPAC name of (1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene (CID 124779593) is (1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene.
What is the SMILES notation for (1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene?
The canonical SMILES for (1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene is O=[S@](c1ccccc1)[C@@H]1C[C@H]2C[C@H]1C1=C2[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene?
The InChIKey is OITBQIGRFXNGRO-RLRURZOPSA-N. The full InChI is InChI=1S/C18H20OS/c19-20(14-4-2-1-3-5-14)16-10-13-9-15(16)18-12-7-6-11(8-12)17(13)18/h1-5,11-13,15-16H,6-10H2/t11-,12-,13+,15+,16+,20+/m0/s1.
What are the key properties of (1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene?
(1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene has a molecular weight of 284.42 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,6R,8S)-4-[(S)-phenylsulfinyl]tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene is sourced from PubChem (CID 124779593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).