3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane

C12H14O3S2 — CID 85300047

IUPAC3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane
SMILESCC12OC3SC4SC5OC(C)(O1)C1C5C4C3C12
InChIInChI=1S/C12H14O3S2/c1-11-6-4-3-5-7(6)12(2,15-11)14-9(5)17-10(3)16-8(4)13-11/h3-10H,1-2H3
InChIKeyVMRRXGOUDLYAAD-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.08
Rot. Bonds

About 3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane

3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane (PubChem CID 85300047) has the molecular formula C12H14O3S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane.

Molecular Properties

Compound Name3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane
PubChem CID85300047
Molecular FormulaC12H14O3S2
Molecular Weight270.38 g/mol
Exact Mass270.04
IUPAC Name3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane
SMILESCC12OC3SC4SC5OC(C)(O1)C1C5C4C3C12
InChIInChI=1S/C12H14O3S2/c1-11-6-4-3-5-7(6)12(2,15-11)14-9(5)17-10(3)16-8(4)13-11/h3-10H,1-2H3
InChIKeyVMRRXGOUDLYAAD-UHFFFAOYSA-N
XLogP2.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R,3R,4S,6R,7S,9R,11R)-1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 11469877
(1S,2R,3S,4S,6R,7S,9R,11R)-1,11-dimethyl-8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 15976081
(1S,2S,3S,4S,6R,7R,9S,11S)-1,11,13-trimethyl-10,12-dioxa-8-thia-13-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 10999109
1,11-dimethylspiro[8,10,12,13-tetraoxapentacyclo[5.5.1.02,6.03,11.04,9]tridecane-5,1'-cyclopropane]
CID 101112323
1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 102119219
(1S,3R,4R,6S,7S,9R,10R,11R)-3,7-dimethoxy-1,9-dimethyl-2,8,12-trioxatetracyclo[7.2.1.04,11.06,10]dodecane
CID 10729752
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460
1-methylcubane
CID 13245707
(1R,2S,3S,4S,6R,7R,9S,11S)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 11097258
(1S,2R,3S,4R,6S,7S,9R,11R)-1,11-dimethyl-12-oxa-8,10,13-trithiapentacyclo[5.5.1.02,6.03,11.04,9]tridecane
CID 15973165
1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)ethanone
CID 102119234
1-(1,11-dimethyl-10,12,13-trioxa-8-azapentacyclo[5.5.1.02,6.03,11.04,9]tridecan-8-yl)propan-1-one
CID 102119235

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane?
The IUPAC name of 3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane (CID 85300047) is 3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane.
What is the SMILES notation for 3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane?
The canonical SMILES for 3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane is CC12OC3SC4SC5OC(C)(O1)C1C5C4C3C12.
What is the InChIKey of 3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane?
The InChIKey is VMRRXGOUDLYAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-11-6-4-3-5-7(6)12(2,15-11)14-9(5)17-10(3)16-8(4)13-11/h3-10H,1-2H3.
What are the key properties of 3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane?
3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane has a molecular weight of 270.38 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2,4,6-trioxa-8,15-dithiahexacyclo[7.5.1.03,13.05,12.07,11.010,14]pentadecane is sourced from PubChem (CID 85300047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).