disodium;(4-octylthiophen-2-yl)-dioxidoborane

C12H19BNa2O2S — CID 177471091

IUPACdisodium;(4-octylthiophen-2-yl)-dioxidoborane
SMILESCCCCCCCCc1csc(B([O-])[O-])c1.[Na+].[Na+]
InChIInChI=1S/C12H19BO2S.2Na/c1-2-3-4-5-6-7-8-11-9-12(13(14)15)16-10-11;;/h9-10H,2-8H2,1H3;;/q-2;2*+1
InChIKeyUOIAXCHUDXETSZ-UHFFFAOYSA-N
MW284.14 g/mol
LogP-4.93
Rot. Bonds8

About disodium;(4-octylthiophen-2-yl)-dioxidoborane

disodium;(4-octylthiophen-2-yl)-dioxidoborane (PubChem CID 177471091) has the molecular formula C12H19BNa2O2S and a molecular weight of 284.14 g/mol. Its IUPAC name is disodium;(4-octylthiophen-2-yl)-dioxidoborane.

Molecular Properties

Compound Namedisodium;(4-octylthiophen-2-yl)-dioxidoborane
PubChem CID177471091
Molecular FormulaC12H19BNa2O2S
Molecular Weight284.14 g/mol
Exact Mass284.10
IUPAC Namedisodium;(4-octylthiophen-2-yl)-dioxidoborane
SMILESCCCCCCCCc1csc(B([O-])[O-])c1.[Na+].[Na+]
InChIInChI=1S/C12H19BO2S.2Na/c1-2-3-4-5-6-7-8-11-9-12(13(14)15)16-10-11;;/h9-10H,2-8H2,1H3;;/q-2;2*+1
InChIKeyUOIAXCHUDXETSZ-UHFFFAOYSA-N
XLogP-4.93
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 5-4.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
sodium (4-dodecylthiophen-2-yl)-trihydroxyboranuide
CID 23697394
tributyl-(4-pentylthiophen-2-yl)stannane
CID 176916017
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
CID 101038762
4-dodecylthiophene-2-carboxylic acid
CID 70496185
5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
CID 102412162
tert-butyl-(4-dodecylthiophen-2-yl)tin
CID 141271946
4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853
4-butyl-2-methylthiophene
CID 59065430
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
4-(4-butylthiophen-2-yl)-11-(4-octylthiophen-2-yl)-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130351900
1,1-bis(4-hexylthiophen-2-yl)propan-2-one
CID 118412629

Frequently Asked Questions

What is the IUPAC name of disodium;(4-octylthiophen-2-yl)-dioxidoborane?
The IUPAC name of disodium;(4-octylthiophen-2-yl)-dioxidoborane (CID 177471091) is disodium;(4-octylthiophen-2-yl)-dioxidoborane.
What is the SMILES notation for disodium;(4-octylthiophen-2-yl)-dioxidoborane?
The canonical SMILES for disodium;(4-octylthiophen-2-yl)-dioxidoborane is CCCCCCCCc1csc(B([O-])[O-])c1.[Na+].[Na+].
What is the InChIKey of disodium;(4-octylthiophen-2-yl)-dioxidoborane?
The InChIKey is UOIAXCHUDXETSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO2S.2Na/c1-2-3-4-5-6-7-8-11-9-12(13(14)15)16-10-11;;/h9-10H,2-8H2,1H3;;/q-2;2*+1.
What are the key properties of disodium;(4-octylthiophen-2-yl)-dioxidoborane?
disodium;(4-octylthiophen-2-yl)-dioxidoborane has a molecular weight of 284.14 g/mol, XLogP of -4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4-octylthiophen-2-yl)-dioxidoborane is sourced from PubChem (CID 177471091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).