3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

C16H22BClO3S — CID 170802943

IUPAC3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCOc1ccc(C=C(CS)B2OC(C)(C)C(C)(C)O2)c(Cl)c1
InChIInChI=1S/C16H22BClO3S/c1-15(2)16(3,4)21-17(20-15)12(10-22)8-11-6-7-13(19-5)9-14(11)18/h6-9,22H,10H2,1-5H3
InChIKeySIVAUIZOPSYEPW-UHFFFAOYSA-N
MW340.68 g/mol
LogP4.29
Rot. Bonds4

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

3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (PubChem CID 170802943) has the molecular formula C16H22BClO3S and a molecular weight of 340.68 g/mol. Its IUPAC name is 3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
PubChem CID170802943
Molecular FormulaC16H22BClO3S
Molecular Weight340.68 g/mol
Exact Mass340.11
IUPAC Name3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCOc1ccc(C=C(CS)B2OC(C)(C)C(C)(C)O2)c(Cl)c1
InChIInChI=1S/C16H22BClO3S/c1-15(2)16(3,4)21-17(20-15)12(10-22)8-11-6-7-13(19-5)9-14(11)18/h6-9,22H,10H2,1-5H3
InChIKeySIVAUIZOPSYEPW-UHFFFAOYSA-N
XLogP4.29
TPSA27.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.68
LogP ≤ 54.29
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

3-(5-methoxy-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802996
5-methoxy-2-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzohydrazide
CID 170803850
3-(3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802700
3-(2-chloro-5-methoxyphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814345
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-bromo-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170804037
3-(5-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802857
3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802640
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxyaniline
CID 170806434
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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (CID 170802943) is 3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is COc1ccc(C=C(CS)B2OC(C)(C)C(C)(C)O2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The InChIKey is SIVAUIZOPSYEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BClO3S/c1-15(2)16(3,4)21-17(20-15)12(10-22)8-11-6-7-13(19-5)9-14(11)18/h6-9,22H,10H2,1-5H3.
What are the key properties of 3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol has a molecular weight of 340.68 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 170802943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).