(3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene

C11H17O2S2+ — CID 101491020

IUPAC(3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene
SMILESCC1(C)O[C@H]2C[S+]3CCCSC3=C[C@H]2O1
InChIInChI=1S/C11H17O2S2/c1-11(2)12-8-6-10-14-4-3-5-15(10)7-9(8)13-11/h6,8-9H,3-5,7H2,1-2H3/q+1/t8-,9+,15?/m1/s1
InChIKeyFLAGDGMINJUYDJ-QTOXJJMPSA-N
MW245.39 g/mol
LogP2.12
Rot. Bonds

About (3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene

(3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene (PubChem CID 101491020) has the molecular formula C11H17O2S2+ and a molecular weight of 245.39 g/mol. Its IUPAC name is (3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene.

Molecular Properties

Compound Name(3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene
PubChem CID101491020
Molecular FormulaC11H17O2S2+
Molecular Weight245.39 g/mol
Exact Mass245.07
IUPAC Name(3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene
SMILESCC1(C)O[C@H]2C[S+]3CCCSC3=C[C@H]2O1
InChIInChI=1S/C11H17O2S2/c1-11(2)12-8-6-10-14-4-3-5-15(10)7-9(8)13-11/h6,8-9H,3-5,7H2,1-2H3/q+1/t8-,9+,15?/m1/s1
InChIKeyFLAGDGMINJUYDJ-QTOXJJMPSA-N
XLogP2.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene?
The IUPAC name of (3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene (CID 101491020) is (3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene.
What is the SMILES notation for (3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene?
The canonical SMILES for (3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene is CC1(C)O[C@H]2C[S+]3CCCSC3=C[C@H]2O1.
What is the InChIKey of (3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene?
The InChIKey is FLAGDGMINJUYDJ-QTOXJJMPSA-N. The full InChI is InChI=1S/C11H17O2S2/c1-11(2)12-8-6-10-14-4-3-5-15(10)7-9(8)13-11/h6,8-9H,3-5,7H2,1-2H3/q+1/t8-,9+,15?/m1/s1.
What are the key properties of (3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene?
(3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene has a molecular weight of 245.39 g/mol, XLogP of 2.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene is sourced from PubChem (CID 101491020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).