(4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane

C21H27BO2S — CID 100946593

IUPAC(4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane
SMILESCCCCCC[C@H]1OB(c2ccccc2)O[C@@H]1CSc1ccccc1
InChIInChI=1S/C21H27BO2S/c1-2-3-4-11-16-20-21(17-25-19-14-9-6-10-15-19)24-22(23-20)18-12-7-5-8-13-18/h5-10,12-15,20-21H,2-4,11,16-17H2,1H3/t20-,21-/m1/s1
InChIKeyMEMFLMRXWNDFQT-NHCUHLMSSA-N
MW354.32 g/mol
LogP4.93
Rot. Bonds9

About (4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane

(4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane (PubChem CID 100946593) has the molecular formula C21H27BO2S and a molecular weight of 354.32 g/mol. Its IUPAC name is (4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name(4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane
PubChem CID100946593
Molecular FormulaC21H27BO2S
Molecular Weight354.32 g/mol
Exact Mass354.18
IUPAC Name(4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane
SMILESCCCCCC[C@H]1OB(c2ccccc2)O[C@@H]1CSc1ccccc1
InChIInChI=1S/C21H27BO2S/c1-2-3-4-11-16-20-21(17-25-19-14-9-6-10-15-19)24-22(23-20)18-12-7-5-8-13-18/h5-10,12-15,20-21H,2-4,11,16-17H2,1H3/t20-,21-/m1/s1
InChIKeyMEMFLMRXWNDFQT-NHCUHLMSSA-N
XLogP4.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-3-(phenylsulfanylmethyl)oxirane
CID 135050582
(4R,5S)-5-azido-4-hexyl-2-phenyl-1,3,2-dioxaborinane
CID 15400780
nickel;octylsulfanylbenzene
CID 157277722
triethyl-[(2S,3S)-1-[(2R,3S)-3-(phenylsulfanylmethyl)oxiran-2-yl]-2-triethylsilyloxyicosan-3-yl]oxysilane
CID 11721767
octadec-2-enylsulfanylbenzene
CID 54280562
2-pentoxyethylsulfanylbenzene
CID 79403621
(3-pentadecyloxiran-2-yl)-phenylmethanol
CID 57004693
1-phenylsulfanylhexadecan-2-one
CID 67669348
1-phenylsulfanylundecan-2-ol
CID 65142065
2-nitrooctylsulfanylbenzene
CID 54262979
CID 175796213
CID 175796213
3-[bis(phenylsulfanyl)methyl]-2-pentyloxolane
CID 135021690

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane?
The IUPAC name of (4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane (CID 100946593) is (4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane.
What is the SMILES notation for (4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane?
The canonical SMILES for (4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane is CCCCCC[C@H]1OB(c2ccccc2)O[C@@H]1CSc1ccccc1.
What is the InChIKey of (4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane?
The InChIKey is MEMFLMRXWNDFQT-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H27BO2S/c1-2-3-4-11-16-20-21(17-25-19-14-9-6-10-15-19)24-22(23-20)18-12-7-5-8-13-18/h5-10,12-15,20-21H,2-4,11,16-17H2,1H3/t20-,21-/m1/s1.
What are the key properties of (4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane?
(4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane has a molecular weight of 354.32 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-hexyl-2-phenyl-5-(phenylsulfanylmethyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 100946593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).