3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene

C18H24O3S3 — CID 134932711

IUPAC3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene
SMILESCC1=C(S(=O)(=O)c2ccccc2)CC(C)(C)C2(O1)SCCCCS2
InChIInChI=1S/C18H24O3S3/c1-14-16(24(19,20)15-9-5-4-6-10-15)13-17(2,3)18(21-14)22-11-7-8-12-23-18/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyZPUQFWDTFDDNOI-UHFFFAOYSA-N
MW384.59 g/mol
LogP5.05
Rot. Bonds2

About 3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene

3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene (PubChem CID 134932711) has the molecular formula C18H24O3S3 and a molecular weight of 384.59 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene.

Molecular Properties

Compound Name3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene
PubChem CID134932711
Molecular FormulaC18H24O3S3
Molecular Weight384.59 g/mol
Exact Mass384.09
IUPAC Name3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene
SMILESCC1=C(S(=O)(=O)c2ccccc2)CC(C)(C)C2(O1)SCCCCS2
InChIInChI=1S/C18H24O3S3/c1-14-16(24(19,20)15-9-5-4-6-10-15)13-17(2,3)18(21-14)22-11-7-8-12-23-18/h4-6,9-10H,7-8,11-13H2,1-3H3
InChIKeyZPUQFWDTFDDNOI-UHFFFAOYSA-N
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene?
The IUPAC name of 3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene (CID 134932711) is 3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene.
What is the SMILES notation for 3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene?
The canonical SMILES for 3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene is CC1=C(S(=O)(=O)c2ccccc2)CC(C)(C)C2(O1)SCCCCS2.
What is the InChIKey of 3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene?
The InChIKey is ZPUQFWDTFDDNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S3/c1-14-16(24(19,20)15-9-5-4-6-10-15)13-17(2,3)18(21-14)22-11-7-8-12-23-18/h4-6,9-10H,7-8,11-13H2,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene?
3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene has a molecular weight of 384.59 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-2,5,5-trimethyl-1-oxa-7,12-dithiaspiro[5.6]dodec-2-ene is sourced from PubChem (CID 134932711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).