(6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole

C18H15BO2S — CID 166437344

IUPAC(6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole
SMILESC[C@@]12OB(c3ccsc3)O[C@]1(C)c1cccc3cccc2c13
InChIInChI=1S/C18H15BO2S/c1-17-14-7-3-5-12-6-4-8-15(16(12)14)18(17,2)21-19(20-17)13-9-10-22-11-13/h3-11H,1-2H3/t17-,18+
InChIKeyFCABMNKAFQIWRI-HDICACEKSA-N
MW306.20 g/mol
LogP3.79
Rot. Bonds1

About (6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole

(6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole (PubChem CID 166437344) has the molecular formula C18H15BO2S and a molecular weight of 306.20 g/mol. Its IUPAC name is (6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole.

Molecular Properties

Compound Name(6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole
PubChem CID166437344
Molecular FormulaC18H15BO2S
Molecular Weight306.20 g/mol
Exact Mass306.09
IUPAC Name(6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole
SMILESC[C@@]12OB(c3ccsc3)O[C@]1(C)c1cccc3cccc2c13
InChIInChI=1S/C18H15BO2S/c1-17-14-7-3-5-12-6-4-8-15(16(12)14)18(17,2)21-19(20-17)13-9-10-22-11-13/h3-11H,1-2H3/t17-,18+
InChIKeyFCABMNKAFQIWRI-HDICACEKSA-N
XLogP3.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 139146026
2,9-dimethylpentacyclo[8.7.1.02,9.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaene
CID 143109674
4,4,5,5-tetramethyl-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-yl-1,3,2-dioxaborolane
CID 155639948
2,2,4,4-tetramethyl-3,3-diphenyl-3-germatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 177264701
nonacyclo[12.12.9.127,31.01,14.02,7.08,13.015,20.021,26.035,36]hexatriaconta-2,4,6,8,10,12,15,17,19,21,23,25,27,29,31(36),32,34-heptadecaene
CID 101134797
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
2-(5-bromo-4-methylnaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169132131
8-fluoro-3-methoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 171532591
(2R,4S)-2,4-dimethyl-3-phenyl-3-selenoniatetracyclo[7.3.1.02,4.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 134928041
2-(7,8-difluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155630229
4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane
CID 171780177
2,5-ditert-butylperylene;2-[8,11-ditert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;perylene;bis(2,5,8,11-tetratert-butylperylene);4,4,5,5-tetramethyl-2-(5,8,11-tritert-butylperylen-2-yl)-1,3,2-dioxaborolane;2,5,8-tritert-butylperylene
CID 159980923

Frequently Asked Questions

What is the IUPAC name of (6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole?
The IUPAC name of (6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole (CID 166437344) is (6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole.
What is the SMILES notation for (6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole?
The canonical SMILES for (6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole is C[C@@]12OB(c3ccsc3)O[C@]1(C)c1cccc3cccc2c13.
What is the InChIKey of (6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole?
The InChIKey is FCABMNKAFQIWRI-HDICACEKSA-N. The full InChI is InChI=1S/C18H15BO2S/c1-17-14-7-3-5-12-6-4-8-15(16(12)14)18(17,2)21-19(20-17)13-9-10-22-11-13/h3-11H,1-2H3/t17-,18+.
What are the key properties of (6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole?
(6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole has a molecular weight of 306.20 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6bS,9aR)-6b,9a-dimethyl-8-thiophen-3-ylacenaphthyleno[1,2-d][1,3,2]dioxaborole is sourced from PubChem (CID 166437344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).