3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

C13H10O2S — CID 21414518

IUPAC3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
SMILESCSC1Oc2cccc3cccc(c23)C1=O
InChIInChI=1S/C13H10O2S/c1-16-13-12(14)9-6-2-4-8-5-3-7-10(15-13)11(8)9/h2-7,13H,1H3
InChIKeyTYCVEELCZPSGBP-UHFFFAOYSA-N
MW230.29 g/mol
LogP3.10
Rot. Bonds1

About 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one (PubChem CID 21414518) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one.

Molecular Properties

Compound Name3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
PubChem CID21414518
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
SMILESCSC1Oc2cccc3cccc(c23)C1=O
InChIInChI=1S/C13H10O2S/c1-16-13-12(14)9-6-2-4-8-5-3-7-10(15-13)11(8)9/h2-7,13H,1H3
InChIKeyTYCVEELCZPSGBP-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The IUPAC name of 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one (CID 21414518) is 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one.
What is the SMILES notation for 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The canonical SMILES for 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one is CSC1Oc2cccc3cccc(c23)C1=O.
What is the InChIKey of 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
The InChIKey is TYCVEELCZPSGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2S/c1-16-13-12(14)9-6-2-4-8-5-3-7-10(15-13)11(8)9/h2-7,13H,1H3.
What are the key properties of 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one?
3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one has a molecular weight of 230.29 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one is sourced from PubChem (CID 21414518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).