3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one

C9H12OS2 — CID 171055588

IUPAC3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one
SMILESO=C1C2CCSC2C2SCCC12
InChIInChI=1S/C9H12OS2/c10-7-5-1-3-11-8(5)9-6(7)2-4-12-9/h5-6,8-9H,1-4H2
InChIKeyVBGSFGABUBELPV-UHFFFAOYSA-N
MW200.33 g/mol
LogP1.81
Rot. Bonds

About 3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one

3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one (PubChem CID 171055588) has the molecular formula C9H12OS2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one.

Molecular Properties

Compound Name3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one
PubChem CID171055588
Molecular FormulaC9H12OS2
Molecular Weight200.33 g/mol
Exact Mass200.03
IUPAC Name3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one
SMILESO=C1C2CCSC2C2SCCC12
InChIInChI=1S/C9H12OS2/c10-7-5-1-3-11-8(5)9-6(7)2-4-12-9/h5-6,8-9H,1-4H2
InChIKeyVBGSFGABUBELPV-UHFFFAOYSA-N
XLogP1.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
(1R,4R,6S,9R)-tetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 97047562
(1S,4S,6R,9S)-tetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 124527531
(1S,3R,5S,7S)-tricyclo[5.1.0.03,5]octane-2,6-dione
CID 98164011
(1R,2R,3S,4S)-2,3-difluorobicyclo[2.2.1]heptan-7-one
CID 100961369
2-[4-(4,6-dioxo-1,3,3a,6a-tetrahydrothieno[3,4-c]thiophen-3-yl)-3,11-dithiatricyclo[6.3.0.02,6]undecan-7-ylidene]propanedinitrile
CID 171055578
tetracyclo[6.2.1.02,4.05,7]undecan-11-one
CID 130036613
2-(1,3-dithiolan-2-yl)cyclobutan-1-one
CID 134937197
2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[a]inden-4-one
CID 154595410
trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
CID 36691423
2,3,4a,5,6,7,8,8a-octahydrothiochromen-4-one
CID 6424605
(2R)-2,3-dimethylthiolane
CID 170182644

Frequently Asked Questions

What is the IUPAC name of 3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one?
The IUPAC name of 3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one (CID 171055588) is 3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one.
What is the SMILES notation for 3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one?
The canonical SMILES for 3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one is O=C1C2CCSC2C2SCCC12.
What is the InChIKey of 3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one?
The InChIKey is VBGSFGABUBELPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS2/c10-7-5-1-3-11-8(5)9-6(7)2-4-12-9/h5-6,8-9H,1-4H2.
What are the key properties of 3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one?
3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one has a molecular weight of 200.33 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dithiatricyclo[6.3.0.02,6]undecan-7-one is sourced from PubChem (CID 171055588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).