3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

C14H18BCl2NO2S — CID 170802814

IUPAC3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2c(Cl)cncc2Cl)CS)OC1(C)C
InChIInChI=1S/C14H18BCl2NO2S/c1-13(2)14(3,4)20-15(19-13)9(8-21)5-10-11(16)6-18-7-12(10)17/h5-7,21H,8H2,1-4H3
InChIKeyGFSXJRHHNSRDOV-UHFFFAOYSA-N
MW346.09 g/mol
LogP4.33
Rot. Bonds3

About 3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (PubChem CID 170802814) has the molecular formula C14H18BCl2NO2S and a molecular weight of 346.09 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
PubChem CID170802814
Molecular FormulaC14H18BCl2NO2S
Molecular Weight346.09 g/mol
Exact Mass345.05
IUPAC Name3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCC1(C)OB(C(=Cc2c(Cl)cncc2Cl)CS)OC1(C)C
InChIInChI=1S/C14H18BCl2NO2S/c1-13(2)14(3,4)20-15(19-13)9(8-21)5-10-11(16)6-18-7-12(10)17/h5-7,21H,8H2,1-4H3
InChIKeyGFSXJRHHNSRDOV-UHFFFAOYSA-N
XLogP4.33
TPSA31.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.09
LogP ≤ 54.33
H-Bond Donors ≤ 51
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

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(3,4,5-trichlorophenyl)prop-2-ene-1-thiol
CID 170802890
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-ene-1-thiol
CID 170802907
4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802663
3-(4-amino-2-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804010
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-ene-1-thiol
CID 170803956
3-(2,4-dichloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802752
3-(6-chloro-4-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802783
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-(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-(6-chloro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802541
3-(3-amino-5-chloro-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802716

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The IUPAC name of 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) is 3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is CC1(C)OB(C(=Cc2c(Cl)cncc2Cl)CS)OC1(C)C.
What is the InChIKey of 3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The InChIKey is GFSXJRHHNSRDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BCl2NO2S/c1-13(2)14(3,4)20-15(19-13)9(8-21)5-10-11(16)6-18-7-12(10)17/h5-7,21H,8H2,1-4H3.
What are the key properties of 3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol has a molecular weight of 346.09 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 170802814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).