(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate

C16H21BF4OS — CID 10569706

IUPAC(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate
SMILESCC1(C)[C@@H]2CC[C@]13C[S+](c1ccccc1)O[C@@H]3C2.F[B-](F)(F)F
InChIInChI=1S/C16H21OS.BF4/c1-15(2)12-8-9-16(15)11-18(17-14(16)10-12)13-6-4-3-5-7-13;2-1(3,4)5/h3-7,12,14H,8-11H2,1-2H3;/q+1;-1/t12-,14-,16-,18?;/m1./s1
InChIKeyGKWSZUABCHPCFL-JRSMDZIBSA-N
MW348.21 g/mol
LogP5.10
Rot. Bonds1

About (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate

(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate (PubChem CID 10569706) has the molecular formula C16H21BF4OS and a molecular weight of 348.21 g/mol. Its IUPAC name is (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate.

Molecular Properties

Compound Name(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate
PubChem CID10569706
Molecular FormulaC16H21BF4OS
Molecular Weight348.21 g/mol
Exact Mass348.13
IUPAC Name(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate
SMILESCC1(C)[C@@H]2CC[C@]13C[S+](c1ccccc1)O[C@@H]3C2.F[B-](F)(F)F
InChIInChI=1S/C16H21OS.BF4/c1-15(2)12-8-9-16(15)11-18(17-14(16)10-12)13-6-4-3-5-7-13;2-1(3,4)5/h3-7,12,14H,8-11H2,1-2H3;/q+1;-1/t12-,14-,16-,18?;/m1./s1
InChIKeyGKWSZUABCHPCFL-JRSMDZIBSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.21
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate?
The IUPAC name of (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate (CID 10569706) is (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate.
What is the SMILES notation for (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate?
The canonical SMILES for (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate is CC1(C)[C@@H]2CC[C@]13C[S+](c1ccccc1)O[C@@H]3C2.F[B-](F)(F)F.
What is the InChIKey of (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate?
The InChIKey is GKWSZUABCHPCFL-JRSMDZIBSA-N. The full InChI is InChI=1S/C16H21OS.BF4/c1-15(2)12-8-9-16(15)11-18(17-14(16)10-12)13-6-4-3-5-7-13;2-1(3,4)5/h3-7,12,14H,8-11H2,1-2H3;/q+1;-1/t12-,14-,16-,18?;/m1./s1.
What are the key properties of (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate?
(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate has a molecular weight of 348.21 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-thioniatricyclo[5.2.1.01,5]decane tetrafluoroborate is sourced from PubChem (CID 10569706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).