3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol

C14H22BNO2S2 — CID 170802552

IUPAC3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCc1nc(C=C(CS)B2OC(C)(C)C(C)(C)O2)sc1C
InChIInChI=1S/C14H22BNO2S2/c1-9-10(2)20-12(16-9)7-11(8-19)15-17-13(3,4)14(5,6)18-15/h7,19H,8H2,1-6H3
InChIKeyAUPJHIUVQBIEAZ-UHFFFAOYSA-N
MW311.28 g/mol
LogP3.70
Rot. Bonds3

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

3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (PubChem CID 170802552) has the molecular formula C14H22BNO2S2 and a molecular weight of 311.28 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
PubChem CID170802552
Molecular FormulaC14H22BNO2S2
Molecular Weight311.28 g/mol
Exact Mass311.12
IUPAC Name3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
SMILESCc1nc(C=C(CS)B2OC(C)(C)C(C)(C)O2)sc1C
InChIInChI=1S/C14H22BNO2S2/c1-9-10(2)20-12(16-9)7-11(8-19)15-17-13(3,4)14(5,6)18-15/h7,19H,8H2,1-6H3
InChIKeyAUPJHIUVQBIEAZ-UHFFFAOYSA-N
XLogP3.70
TPSA31.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 53.70
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol (CID 170802552) is 3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is Cc1nc(C=C(CS)B2OC(C)(C)C(C)(C)O2)sc1C.
What is the InChIKey of 3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
The InChIKey is AUPJHIUVQBIEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO2S2/c1-9-10(2)20-12(16-9)7-11(8-19)15-17-13(3,4)14(5,6)18-15/h7,19H,8H2,1-6H3.
What are the key properties of 3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol?
3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol has a molecular weight of 311.28 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 170802552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).