tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane

C18H36BNO3S — CID 145008141

IUPACtri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane
SMILESCC(C)S(C(C)C)(C(C)C)C1NC=C(B2OC(C)(C)C(C)(C)O2)O1
InChIInChI=1S/C18H36BNO3S/c1-12(2)24(13(3)4,14(5)6)16-20-11-15(21-16)19-22-17(7,8)18(9,10)23-19/h11-14,16,20H,1-10H3
InChIKeyGRXYNFDUCXCLPM-UHFFFAOYSA-N
MW357.37 g/mol
LogP4.39
Rot. Bonds5

About tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane

tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane (PubChem CID 145008141) has the molecular formula C18H36BNO3S and a molecular weight of 357.37 g/mol. Its IUPAC name is tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane.

Molecular Properties

Compound Nametri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane
PubChem CID145008141
Molecular FormulaC18H36BNO3S
Molecular Weight357.37 g/mol
Exact Mass357.25
IUPAC Nametri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane
SMILESCC(C)S(C(C)C)(C(C)C)C1NC=C(B2OC(C)(C)C(C)(C)O2)O1
InChIInChI=1S/C18H36BNO3S/c1-12(2)24(13(3)4,14(5)6)16-20-11-15(21-16)19-22-17(7,8)18(9,10)23-19/h11-14,16,20H,1-10H3
InChIKeyGRXYNFDUCXCLPM-UHFFFAOYSA-N
XLogP4.39
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 172645494
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoxaline
CID 133060729
1-N,1-N,3-N,3-N-tetra(propan-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarboxamide
CID 102082053
4,4,5,5-tetramethyl-2-(2-propan-2-ylsulfonylphenyl)-1,3,2-dioxaborolane
CID 127262602
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
2-(2,4-dichloro-5-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 69189528
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 86717372
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-azaborole
CID 89469179
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
CID 46871349
6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 121232307
2-[4-(1-isocyanoethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123638678

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane?
The IUPAC name of tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane (CID 145008141) is tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane.
What is the SMILES notation for tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane?
The canonical SMILES for tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane is CC(C)S(C(C)C)(C(C)C)C1NC=C(B2OC(C)(C)C(C)(C)O2)O1.
What is the InChIKey of tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane?
The InChIKey is GRXYNFDUCXCLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36BNO3S/c1-12(2)24(13(3)4,14(5)6)16-20-11-15(21-16)19-22-17(7,8)18(9,10)23-19/h11-14,16,20H,1-10H3.
What are the key properties of tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane?
tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane has a molecular weight of 357.37 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tri(propan-2-yl)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,3-oxazol-2-yl]-λ4-sulfane is sourced from PubChem (CID 145008141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).