ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate

C13H21BO2S2 — CID 144593764

IUPACethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate
SMILESCC.CCOC(=O)c1ccc(B(SC)SC)cc1
InChIInChI=1S/C11H15BO2S2.C2H6/c1-4-14-11(13)9-5-7-10(8-6-9)12(15-2)16-3;1-2/h5-8H,4H2,1-3H3;1-2H3
InChIKeyFNHKQKBBUNYCIR-UHFFFAOYSA-N
MW284.25 g/mol
LogP3.31
Rot. Bonds5

About ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate

ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate (PubChem CID 144593764) has the molecular formula C13H21BO2S2 and a molecular weight of 284.25 g/mol. Its IUPAC name is ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate.

Molecular Properties

Compound Nameethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate
PubChem CID144593764
Molecular FormulaC13H21BO2S2
Molecular Weight284.25 g/mol
Exact Mass284.11
IUPAC Nameethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate
SMILESCC.CCOC(=O)c1ccc(B(SC)SC)cc1
InChIInChI=1S/C11H15BO2S2.C2H6/c1-4-14-11(13)9-5-7-10(8-6-9)12(15-2)16-3;1-2/h5-8H,4H2,1-3H3;1-2H3
InChIKeyFNHKQKBBUNYCIR-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-difluoroboranylbenzoate
CID 59157456
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
(4-ethoxycarbonylphenyl)-(2-hydroxyethoxy)borinic acid
CID 67240590
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
butane;ethyl 4-aminobenzoate
CID 67389405
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
CID 67790291

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate?
The IUPAC name of ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate (CID 144593764) is ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate.
What is the SMILES notation for ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate?
The canonical SMILES for ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate is CC.CCOC(=O)c1ccc(B(SC)SC)cc1.
What is the InChIKey of ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate?
The InChIKey is FNHKQKBBUNYCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO2S2.C2H6/c1-4-14-11(13)9-5-7-10(8-6-9)12(15-2)16-3;1-2/h5-8H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate?
ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate has a molecular weight of 284.25 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-bis(methylsulfanyl)boranylbenzoate is sourced from PubChem (CID 144593764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).