1-thiophen-3-yl-3H-2,1-benzoxaborole

C11H9BOS — CID 59008762

IUPAC1-thiophen-3-yl-3H-2,1-benzoxaborole
SMILESc1ccc2c(c1)COB2c1ccsc1
InChIInChI=1S/C11H9BOS/c1-2-4-11-9(3-1)7-13-12(11)10-5-6-14-8-10/h1-6,8H,7H2
InChIKeyAFDVCCNRLRCDBS-UHFFFAOYSA-N
MW200.07 g/mol
LogP1.38
Rot. Bonds1

About 1-thiophen-3-yl-3H-2,1-benzoxaborole

1-thiophen-3-yl-3H-2,1-benzoxaborole (PubChem CID 59008762) has the molecular formula C11H9BOS and a molecular weight of 200.07 g/mol. Its IUPAC name is 1-thiophen-3-yl-3H-2,1-benzoxaborole.

Molecular Properties

Compound Name1-thiophen-3-yl-3H-2,1-benzoxaborole
PubChem CID59008762
Molecular FormulaC11H9BOS
Molecular Weight200.07 g/mol
Exact Mass200.05
IUPAC Name1-thiophen-3-yl-3H-2,1-benzoxaborole
SMILESc1ccc2c(c1)COB2c1ccsc1
InChIInChI=1S/C11H9BOS/c1-2-4-11-9(3-1)7-13-12(11)10-5-6-14-8-10/h1-6,8H,7H2
InChIKeyAFDVCCNRLRCDBS-UHFFFAOYSA-N
XLogP1.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.07
LogP ≤ 51.38
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

3H-2,1-benzoxaborol-1-yloxidanium
CID 149257702
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
CID 140657530
3-[4-(4-phenylphenyl)phenyl]thiophene
CID 102231125
2-thiophen-3-yl-1,3-dihydroinden-2-amine
CID 65099342
cyclopenta[c]thiopyran
CID 584139
3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)indigane
CID 177418930
N-methyl-1-(oxiran-2-yl)-N-(thiophen-3-ylmethyl)methanamine
CID 43528182
3H-2,1-benzoxaborol-1-yloxy(ditert-butyl)gallane
CID 177411629
3-(2,3,4,5,6-pentafluorophenyl)-1,5-dihydro-2,4,3-benzodioxaborepine
CID 139243400
10-chloro-9-thiophen-3-yl-6H-benzo[c]chromene
CID 177393825
[2-(2-thiophen-3-ylethyl)-1,3-dihydroinden-2-yl]methanamine
CID 65407126
3-[1-(3H-2,1-benzoxaborol-1-yloxy)-3-methoxypropyl]-1-methoxy-3H-2,1-benzoxaborole
CID 123892176

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-3-yl-3H-2,1-benzoxaborole?
The IUPAC name of 1-thiophen-3-yl-3H-2,1-benzoxaborole (CID 59008762) is 1-thiophen-3-yl-3H-2,1-benzoxaborole.
What is the SMILES notation for 1-thiophen-3-yl-3H-2,1-benzoxaborole?
The canonical SMILES for 1-thiophen-3-yl-3H-2,1-benzoxaborole is c1ccc2c(c1)COB2c1ccsc1.
What is the InChIKey of 1-thiophen-3-yl-3H-2,1-benzoxaborole?
The InChIKey is AFDVCCNRLRCDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BOS/c1-2-4-11-9(3-1)7-13-12(11)10-5-6-14-8-10/h1-6,8H,7H2.
What are the key properties of 1-thiophen-3-yl-3H-2,1-benzoxaborole?
1-thiophen-3-yl-3H-2,1-benzoxaborole has a molecular weight of 200.07 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-3-yl-3H-2,1-benzoxaborole is sourced from PubChem (CID 59008762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).