thiacyclotridecan-4-one

C12H22OS — CID 153313743

IUPACthiacyclotridecan-4-one
SMILESO=C1CCCCCCCCCSCC1
InChIInChI=1S/C12H22OS/c13-12-8-6-4-2-1-3-5-7-10-14-11-9-12/h1-11H2
InChIKeyQRFNFDRBUVJEJV-UHFFFAOYSA-N
MW214.37 g/mol
LogP3.81
Rot. Bonds

About thiacyclotridecan-4-one

thiacyclotridecan-4-one (PubChem CID 153313743) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is thiacyclotridecan-4-one.

Molecular Properties

Compound Namethiacyclotridecan-4-one
PubChem CID153313743
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Namethiacyclotridecan-4-one
SMILESO=C1CCCCCCCCCSCC1
InChIInChI=1S/C12H22OS/c13-12-8-6-4-2-1-3-5-7-10-14-11-9-12/h1-11H2
InChIKeyQRFNFDRBUVJEJV-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclotricosanone
CID 54375596
cyclododecanone
CID 141308130
1,5-dithiacyclotetradecane-7,13-dione
CID 170262145
azane;cyclononanone
CID 172719607
cyclohexane;cyclohexanone;sulfane
CID 175236228
1,19-dioxa-6,24-dithiacyclohexatriacontane-18,36-dione
CID 14268111
1,13-dioxa-7-thiacyclotritriacontane-2,12-dione
CID 90993492
lithium;cyclohexanone;hydride
CID 173089649
cycloheptanone;cyclohexanone;cyclopentanone;ethane
CID 158721030
CID 162230812
CID 162230812
thiacyclotridecane
CID 12543972
thiane
CID 70180368

Frequently Asked Questions

What is the IUPAC name of thiacyclotridecan-4-one?
The IUPAC name of thiacyclotridecan-4-one (CID 153313743) is thiacyclotridecan-4-one.
What is the SMILES notation for thiacyclotridecan-4-one?
The canonical SMILES for thiacyclotridecan-4-one is O=C1CCCCCCCCCSCC1.
What is the InChIKey of thiacyclotridecan-4-one?
The InChIKey is QRFNFDRBUVJEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c13-12-8-6-4-2-1-3-5-7-10-14-11-9-12/h1-11H2.
What are the key properties of thiacyclotridecan-4-one?
thiacyclotridecan-4-one has a molecular weight of 214.37 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for thiacyclotridecan-4-one is sourced from PubChem (CID 153313743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).