17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one

C16H28O2S2 — CID 15184416

IUPAC17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one
SMILESO=C1CCCCCCCCCCC2(CCO1)SCCS2
InChIInChI=1S/C16H28O2S2/c17-15-9-7-5-3-1-2-4-6-8-10-16(11-12-18-15)19-13-14-20-16/h1-14H2
InChIKeyWOFDJYRZZOYUEK-UHFFFAOYSA-N
MW316.53 g/mol
LogP5.01
Rot. Bonds

About 17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one

17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one (PubChem CID 15184416) has the molecular formula C16H28O2S2 and a molecular weight of 316.53 g/mol. Its IUPAC name is 17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one.

Molecular Properties

Compound Name17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one
PubChem CID15184416
Molecular FormulaC16H28O2S2
Molecular Weight316.53 g/mol
Exact Mass316.15
IUPAC Name17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one
SMILESO=C1CCCCCCCCCCC2(CCO1)SCCS2
InChIInChI=1S/C16H28O2S2/c17-15-9-7-5-3-1-2-4-6-8-10-16(11-12-18-15)19-13-14-20-16/h1-14H2
InChIKeyWOFDJYRZZOYUEK-UHFFFAOYSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one?
The IUPAC name of 17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one (CID 15184416) is 17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one.
What is the SMILES notation for 17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one?
The canonical SMILES for 17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one is O=C1CCCCCCCCCCC2(CCO1)SCCS2.
What is the InChIKey of 17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one?
The InChIKey is WOFDJYRZZOYUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2S2/c17-15-9-7-5-3-1-2-4-6-8-10-16(11-12-18-15)19-13-14-20-16/h1-14H2.
What are the key properties of 17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one?
17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one has a molecular weight of 316.53 g/mol, XLogP of 5.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-oxa-1,4-dithiaspiro[4.14]nonadecan-16-one is sourced from PubChem (CID 15184416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).