(1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one

C12H16OS — CID 10655992

IUPAC(1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one
SMILESO=C1C=C2CS[C@@H]3CCCCC[C@@H]1[C@@H]23
InChIInChI=1S/C12H16OS/c13-10-6-8-7-14-11-5-3-1-2-4-9(10)12(8)11/h6,9,11-12H,1-5,7H2/t9-,11+,12+/m0/s1
InChIKeyRDEPUGQARWAQKQ-MVWJERBFSA-N
MW208.33 g/mol
LogP2.81
Rot. Bonds

About (1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one

(1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one (PubChem CID 10655992) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is (1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one.

Molecular Properties

Compound Name(1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one
PubChem CID10655992
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name(1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one
SMILESO=C1C=C2CS[C@@H]3CCCCC[C@@H]1[C@@H]23
InChIInChI=1S/C12H16OS/c13-10-6-8-7-14-11-5-3-1-2-4-9(10)12(8)11/h6,9,11-12H,1-5,7H2/t9-,11+,12+/m0/s1
InChIKeyRDEPUGQARWAQKQ-MVWJERBFSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one?
The IUPAC name of (1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one (CID 10655992) is (1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one.
What is the SMILES notation for (1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one?
The canonical SMILES for (1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one is O=C1C=C2CS[C@@H]3CCCCC[C@@H]1[C@@H]23.
What is the InChIKey of (1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one?
The InChIKey is RDEPUGQARWAQKQ-MVWJERBFSA-N. The full InChI is InChI=1S/C12H16OS/c13-10-6-8-7-14-11-5-3-1-2-4-9(10)12(8)11/h6,9,11-12H,1-5,7H2/t9-,11+,12+/m0/s1.
What are the key properties of (1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one?
(1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one has a molecular weight of 208.33 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,13S)-2-thiatricyclo[5.5.1.04,13]tridec-4-en-6-one is sourced from PubChem (CID 10655992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).