2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole

C8H15BOS — CID 575150

IUPAC2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole
SMILESCCB1OC2CCCCC2S1
InChIInChI=1S/C8H15BOS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h7-8H,2-6H2,1H3
InChIKeyJTJXALROAFYNJW-UHFFFAOYSA-N
MW170.09 g/mol
LogP2.57
Rot. Bonds1

About 2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole

2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole (PubChem CID 575150) has the molecular formula C8H15BOS and a molecular weight of 170.09 g/mol. Its IUPAC name is 2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole.

Molecular Properties

Compound Name2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole
PubChem CID575150
Molecular FormulaC8H15BOS
Molecular Weight170.09 g/mol
Exact Mass170.09
IUPAC Name2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole
SMILESCCB1OC2CCCCC2S1
InChIInChI=1S/C8H15BOS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h7-8H,2-6H2,1H3
InChIKeyJTJXALROAFYNJW-UHFFFAOYSA-N
XLogP2.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.09
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole
CID 67194939
3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethylazanium;2-methylpropane;propane
CID 142418318
2,2-dimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]oxathiole
CID 59582664
3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-ylmethanamine
CID 142413047
ethane;7-oxabicyclo[4.1.0]heptane
CID 91307792
(1S,6R)-7-oxabicyclo[4.1.0]heptane
CID 637978
[(E)-3-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaborol-2-yl)prop-1-enyl]-trimethylsilane
CID 168948880
(4R,5R)-2-[(2R)-butan-2-yl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 101234279
(7aS)-3-ethyl-2-propyl-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 89284134
ethane;2-ethyl-3-methyloxirane;7-oxabicyclo[4.1.0]heptane
CID 158159341
9-propyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
CID 12574118
propane;propan-2-ylcyclopentane
CID 91615250

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole?
The IUPAC name of 2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole (CID 575150) is 2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole.
What is the SMILES notation for 2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole?
The canonical SMILES for 2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole is CCB1OC2CCCCC2S1.
What is the InChIKey of 2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole?
The InChIKey is JTJXALROAFYNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BOS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h7-8H,2-6H2,1H3.
What are the key properties of 2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole?
2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole has a molecular weight of 170.09 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]oxathiaborole is sourced from PubChem (CID 575150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).