(E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid

C16H21BO4S2 — CID 170803319

IUPAC(E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1(C)OB(C(=Cc2csc(/C=C/C(=O)O)c2)CS)OC1(C)C
InChIInChI=1S/C16H21BO4S2/c1-15(2)16(3,4)21-17(20-15)12(9-22)7-11-8-13(23-10-11)5-6-14(18)19/h5-8,10,22H,9H2,1-4H3,(H,18,19)/b6-5+,12-7?
InChIKeyIZNFIFPYXQDTJV-QYHKEWNESA-N
MW352.29 g/mol
LogP3.79
Rot. Bonds5

About (E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 170803319) has the molecular formula C16H21BO4S2 and a molecular weight of 352.29 g/mol. Its IUPAC name is (E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID170803319
Molecular FormulaC16H21BO4S2
Molecular Weight352.29 g/mol
Exact Mass352.10
IUPAC Name(E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC1(C)OB(C(=Cc2csc(/C=C/C(=O)O)c2)CS)OC1(C)C
InChIInChI=1S/C16H21BO4S2/c1-15(2)16(3,4)21-17(20-15)12(9-22)7-11-8-13(23-10-11)5-6-14(18)19/h5-8,10,22H,9H2,1-4H3,(H,18,19)/b6-5+,12-7?
InChIKeyIZNFIFPYXQDTJV-QYHKEWNESA-N
XLogP3.79
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid
CID 170802919
tert-butyl N-[3-(5-formylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809018
S-[3-(5-methylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804092
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(3,4,5-trichlorophenyl)prop-2-ene-1-thiol
CID 170802890
1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170802990
S-[3-(5-acetylthiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804309
(E)-3-[4-(3-oxoprop-1-enyl)thiophen-2-yl]prop-2-enoic acid
CID 169459268
3-(6-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802559
3-(4-bromo-3,5-difluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804034
2-methyl-1-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]propan-1-one
CID 170803599
2-fluoro-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbaldehyde
CID 170803162
methyl 4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophene-2-carboxylate
CID 170801292

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid (CID 170803319) is (E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid is CC1(C)OB(C(=Cc2csc(/C=C/C(=O)O)c2)CS)OC1(C)C.
What is the InChIKey of (E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is IZNFIFPYXQDTJV-QYHKEWNESA-N. The full InChI is InChI=1S/C16H21BO4S2/c1-15(2)16(3,4)21-17(20-15)12(9-22)7-11-8-13(23-10-11)5-6-14(18)19/h5-8,10,22H,9H2,1-4H3,(H,18,19)/b6-5+,12-7?.
What are the key properties of (E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 352.29 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 170803319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).