7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one

C17H22BNO3S — CID 170803290

IUPAC7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one
SMILESCC1(C)OB(C(=Cc2cccc3c2NC(=O)C3)CS)OC1(C)C
InChIInChI=1S/C17H22BNO3S/c1-16(2)17(3,4)22-18(21-16)13(10-23)8-11-6-5-7-12-9-14(20)19-15(11)12/h5-8,23H,9-10H2,1-4H3,(H,19,20)
InChIKeySOHHDDPHEXBUQU-UHFFFAOYSA-N
MW331.25 g/mol
LogP3.13
Rot. Bonds3

About 7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one

7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one (PubChem CID 170803290) has the molecular formula C17H22BNO3S and a molecular weight of 331.25 g/mol. Its IUPAC name is 7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one
PubChem CID170803290
Molecular FormulaC17H22BNO3S
Molecular Weight331.25 g/mol
Exact Mass331.14
IUPAC Name7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one
SMILESCC1(C)OB(C(=Cc2cccc3c2NC(=O)C3)CS)OC1(C)C
InChIInChI=1S/C17H22BNO3S/c1-16(2)17(3,4)22-18(21-16)13(10-23)8-11-6-5-7-12-9-14(20)19-15(11)12/h5-8,23H,9-10H2,1-4H3,(H,19,20)
InChIKeySOHHDDPHEXBUQU-UHFFFAOYSA-N
XLogP3.13
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[2-(difluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802910
3-(3-chloro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802618
3-(1H-indol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803231
3-(2-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803756
2-amino-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170803484
3-(4-aminonaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803727
2-[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanol
CID 170803015
2-amino-6-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170803047
3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802691
2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-pyridin-4-one
CID 170802578
2-[[2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoyl]amino]acetic acid
CID 170804077
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686

Frequently Asked Questions

What is the IUPAC name of 7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one?
The IUPAC name of 7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one (CID 170803290) is 7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one is CC1(C)OB(C(=Cc2cccc3c2NC(=O)C3)CS)OC1(C)C.
What is the InChIKey of 7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one?
The InChIKey is SOHHDDPHEXBUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO3S/c1-16(2)17(3,4)22-18(21-16)13(10-23)8-11-6-5-7-12-9-14(20)19-15(11)12/h5-8,23H,9-10H2,1-4H3,(H,19,20).
What are the key properties of 7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one?
7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one has a molecular weight of 331.25 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 170803290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).