4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol

C15H20BClO3S — CID 170802663

IUPAC4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
SMILESCC1(C)OB(C(=Cc2cc(O)ccc2Cl)CS)OC1(C)C
InChIInChI=1S/C15H20BClO3S/c1-14(2)15(3,4)20-16(19-14)11(9-21)7-10-8-12(18)5-6-13(10)17/h5-8,18,21H,9H2,1-4H3
InChIKeyLGIFLZJNKGDZNY-UHFFFAOYSA-N
MW326.65 g/mol
LogP3.99
Rot. Bonds3

About 4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol

4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol (PubChem CID 170802663) has the molecular formula C15H20BClO3S and a molecular weight of 326.65 g/mol. Its IUPAC name is 4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol.

Molecular Properties

Compound Name4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
PubChem CID170802663
Molecular FormulaC15H20BClO3S
Molecular Weight326.65 g/mol
Exact Mass326.09
IUPAC Name4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
SMILESCC1(C)OB(C(=Cc2cc(O)ccc2Cl)CS)OC1(C)C
InChIInChI=1S/C15H20BClO3S/c1-14(2)15(3,4)20-16(19-14)11(9-21)7-10-8-12(18)5-6-13(10)17/h5-8,18,21H,9H2,1-4H3
InChIKeyLGIFLZJNKGDZNY-UHFFFAOYSA-N
XLogP3.99
TPSA38.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.65
LogP ≤ 53.99
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-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802640
3-(6-chloro-1,3-benzodioxol-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170803246
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-(5-chloro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802597
3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802943
3-(2,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801003
3-(3-bromo-4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804003
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-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802814
3-(2,6-dichloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802822
3-[2-chloro-5-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801343
5-chloro-7-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]quinolin-8-ol
CID 170804072

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
The IUPAC name of 4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol (CID 170802663) is 4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol.
What is the SMILES notation for 4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
The canonical SMILES for 4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol is CC1(C)OB(C(=Cc2cc(O)ccc2Cl)CS)OC1(C)C.
What is the InChIKey of 4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
The InChIKey is LGIFLZJNKGDZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BClO3S/c1-14(2)15(3,4)20-16(19-14)11(9-21)7-10-8-12(18)5-6-13(10)17/h5-8,18,21H,9H2,1-4H3.
What are the key properties of 4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol?
4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol has a molecular weight of 326.65 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol is sourced from PubChem (CID 170802663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).