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

C15H21BO4S2 — CID 170802919

IUPAC2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid
SMILESCC1(C)OB(C(=Cc2csc(CC(=O)O)c2)CS)OC1(C)C
InChIInChI=1S/C15H21BO4S2/c1-14(2)15(3,4)20-16(19-14)11(8-21)5-10-6-12(22-9-10)7-13(17)18/h5-6,9,21H,7-8H2,1-4H3,(H,17,18)
InChIKeyGKNUZUVZHWOZRP-UHFFFAOYSA-N
MW340.28 g/mol
LogP3.32
Rot. Bonds5

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

2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid (PubChem CID 170802919) has the molecular formula C15H21BO4S2 and a molecular weight of 340.28 g/mol. Its IUPAC name is 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid
PubChem CID170802919
Molecular FormulaC15H21BO4S2
Molecular Weight340.28 g/mol
Exact Mass340.10
IUPAC Name2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid
SMILESCC1(C)OB(C(=Cc2csc(CC(=O)O)c2)CS)OC1(C)C
InChIInChI=1S/C15H21BO4S2/c1-14(2)15(3,4)20-16(19-14)11(8-21)5-10-6-12(22-9-10)7-13(17)18/h5-6,9,21H,7-8H2,1-4H3,(H,17,18)
InChIKeyGKNUZUVZHWOZRP-UHFFFAOYSA-N
XLogP3.32
TPSA55.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
2,4-dihydroxy-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803541
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(3,4,5-trichlorophenyl)prop-2-ene-1-thiol
CID 170802890
3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802691
1-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170802990
N-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetamide
CID 170803510
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-chloro-1-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170803376
methyl 2-[3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetate
CID 170803575
ethyl 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetate
CID 170803811

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid?
The IUPAC name of 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) is 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid is CC1(C)OB(C(=Cc2csc(CC(=O)O)c2)CS)OC1(C)C.
What is the InChIKey of 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid?
The InChIKey is GKNUZUVZHWOZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO4S2/c1-14(2)15(3,4)20-16(19-14)11(8-21)5-10-6-12(22-9-10)7-13(17)18/h5-6,9,21H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid?
2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid has a molecular weight of 340.28 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 170802919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).