4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane

C18H18BNO3S — CID 89058794

IUPAC4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(N=O)c3c2sc2ccccc23)OC1(C)C
InChIInChI=1S/C18H18BNO3S/c1-17(2)18(3,4)23-19(22-17)12-9-10-13(20-21)15-11-7-5-6-8-14(11)24-16(12)15/h5-10H,1-4H3
InChIKeyZVHNFXAAOAXIOL-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.75
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane (PubChem CID 89058794) has the molecular formula C18H18BNO3S and a molecular weight of 339.23 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane
PubChem CID89058794
Molecular FormulaC18H18BNO3S
Molecular Weight339.23 g/mol
Exact Mass339.11
IUPAC Name4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(N=O)c3c2sc2ccccc23)OC1(C)C
InChIInChI=1S/C18H18BNO3S/c1-17(2)18(3,4)23-19(22-17)12-9-10-13(20-21)15-11-7-5-6-8-14(11)24-16(12)15/h5-10H,1-4H3
InChIKeyZVHNFXAAOAXIOL-UHFFFAOYSA-N
XLogP4.75
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(1-methyldibenzothiophen-4-yl)-1,3,2-dioxaborolane
CID 142491182
2-(1-chlorodibenzothiophen-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142519018
4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane
CID 140783596
4,4,5,5-tetramethyl-2-[1-(4-phenylphenyl)dibenzothiophen-2-yl]-1,3,2-dioxaborolane
CID 177281446
4,4,5,5-tetramethyl-2-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-1,3,2-dioxaborolane
CID 140850275
4,4,5,5-tetramethyl-2-(23-thiahexacyclo[18.2.1.05,22.06,15.07,12.016,21]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-13-yl)-1,3,2-dioxaborolane
CID 162733174
5-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 176647315
4,4,5,5-tetramethyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]-1,3,2-dioxaborolane
CID 174362986
21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 145067308
6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline
CID 159434789
2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 153231491
4'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]
CID 167340465

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane (CID 89058794) is 4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(N=O)c3c2sc2ccccc23)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane?
The InChIKey is ZVHNFXAAOAXIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BNO3S/c1-17(2)18(3,4)23-19(22-17)12-9-10-13(20-21)15-11-7-5-6-8-14(11)24-16(12)15/h5-10H,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane has a molecular weight of 339.23 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(1-nitrosodibenzothiophen-4-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 89058794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).