ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid

C19H21BO2S — CID 145148588

IUPACethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid
SMILESC=Cc1c(B(O)O)cc2sc3ccccc3c2c1/C=C\C.CC
InChIInChI=1S/C17H15BO2S.C2H6/c1-3-7-12-11(4-2)14(18(19)20)10-16-17(12)13-8-5-6-9-15(13)21-16;1-2/h3-10,19-20H,2H2,1H3;1-2H3/b7-3-;
InChIKeyMMCQBVQXAVAJCJ-WYLUAFJRSA-N
MW324.25 g/mol
LogP4.44
Rot. Bonds3

About ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid

ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid (PubChem CID 145148588) has the molecular formula C19H21BO2S and a molecular weight of 324.25 g/mol. Its IUPAC name is ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid.

Molecular Properties

Compound Nameethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid
PubChem CID145148588
Molecular FormulaC19H21BO2S
Molecular Weight324.25 g/mol
Exact Mass324.14
IUPAC Nameethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid
SMILESC=Cc1c(B(O)O)cc2sc3ccccc3c2c1/C=C\C.CC
InChIInChI=1S/C17H15BO2S.C2H6/c1-3-7-12-11(4-2)14(18(19)20)10-16-17(12)13-8-5-6-9-15(13)21-16;1-2/h3-10,19-20H,2H2,1H3;1-2H3/b7-3-;
InChIKeyMMCQBVQXAVAJCJ-WYLUAFJRSA-N
XLogP4.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[9-ethenyl-10-[(Z)-prop-1-enyl]phenanthren-3-yl]boronic acid
CID 145237300
N-methyl-2-[1-[1-[(Z)-prop-1-enyl]dibenzothiophen-2-yl]ethenyl]aniline
CID 144868549
1-ethenyl-2-[(Z)-prop-1-enyl]-3H-[1]benzothiolo[2,3-e]indole
CID 167223352
(7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid
CID 170529242
9-ethenyl-1-methyl-10-[(Z)-prop-1-enyl]phenanthrene
CID 153357607
bis(dibenzothiophene);ethane
CID 143921746
1,4-dibromo-2-ethenyl-3-prop-1-enylnaphthalene
CID 123587907
[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]boronic acid
CID 144640440
24-ethenyl-23-[(Z)-prop-1-enyl]-25-thia-4-azaoctacyclo[14.12.1.117,21.03,11.05,10.012,29.022,26.028,30]triaconta-1,3(11),5,7,9,12,14,16(29),17(30),18,20,22(26),23,27-tetradecaene
CID 144681307
4-dibenzothiophen-2-yl-N,N-dimethylaniline;ethene;2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophene;2-methyl-3-[(Z)-prop-1-enyl]-1-benzothiophene
CID 145067584
13,14-bis(ethenyl)-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12,14,16-nonaen-3-ol
CID 162733336
(3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid
CID 88920166

Frequently Asked Questions

What is the IUPAC name of ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid?
The IUPAC name of ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid (CID 145148588) is ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid.
What is the SMILES notation for ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid?
The canonical SMILES for ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid is C=Cc1c(B(O)O)cc2sc3ccccc3c2c1/C=C\C.CC.
What is the InChIKey of ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid?
The InChIKey is MMCQBVQXAVAJCJ-WYLUAFJRSA-N. The full InChI is InChI=1S/C17H15BO2S.C2H6/c1-3-7-12-11(4-2)14(18(19)20)10-16-17(12)13-8-5-6-9-15(13)21-16;1-2/h3-10,19-20H,2H2,1H3;1-2H3/b7-3-;.
What are the key properties of ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid?
ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid has a molecular weight of 324.25 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[2-ethenyl-1-[(Z)-prop-1-enyl]dibenzothiophen-3-yl]boronic acid is sourced from PubChem (CID 145148588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).