S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate

C31H31BrO5S — CID 73041952

IUPACS-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate
SMILESCC(=O)SCC1OC(C#CBr)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C31H31BrO5S/c1-23(33)38-22-28-30(35-20-25-13-7-3-8-14-25)31(36-21-26-15-9-4-10-16-26)29(27(37-28)17-18-32)34-19-24-11-5-2-6-12-24/h2-16,27-31H,19-22H2,1H3
InChIKeyVHVXHWOPRSYHLN-UHFFFAOYSA-N
MW595.56 g/mol
LogP6.15
Rot. Bonds11

About S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate

S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate (PubChem CID 73041952) has the molecular formula C31H31BrO5S and a molecular weight of 595.56 g/mol. Its IUPAC name is S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate
PubChem CID73041952
Molecular FormulaC31H31BrO5S
Molecular Weight595.56 g/mol
Exact Mass594.11
IUPAC NameS-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate
SMILESCC(=O)SCC1OC(C#CBr)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C31H31BrO5S/c1-23(33)38-22-28-30(35-20-25-13-7-3-8-14-25)31(36-21-26-15-9-4-10-16-26)29(27(37-28)17-18-32)34-19-24-11-5-2-6-12-24/h2-16,27-31H,19-22H2,1H3
InChIKeyVHVXHWOPRSYHLN-UHFFFAOYSA-N
XLogP6.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.56
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate with MolForge

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Related Compounds

S-[[(2R,3R,4S)-5-(2-oxopropyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl] ethanethioate
CID 11430295
[(2R,3S,4R,5S,6R)-6-pent-1-ynyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11641847
2-[(5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl thiohypoiodite
CID 134570612
S-[[(2S,3S,4S,5R,6S)-6-butoxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methyl] ethanethioate
CID 59585089
(2R,3S,4R,5R,6R)-2-(2-iodoethynyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 12020019
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanylmethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 50906249
(2S,3S,4R,5R,6R)-2-[2-[3,5-bis[2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101066445
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
[(2S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 163477744
[(2S,3R,4S,5S,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 91699912
[(3S,4S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 153310904
[(2R,3R,4S,5R,6R)-6-acetylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 14802769

Frequently Asked Questions

What is the IUPAC name of S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate?
The IUPAC name of S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate (CID 73041952) is S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate?
The canonical SMILES for S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate is CC(=O)SCC1OC(C#CBr)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate?
The InChIKey is VHVXHWOPRSYHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrO5S/c1-23(33)38-22-28-30(35-20-25-13-7-3-8-14-25)31(36-21-26-15-9-4-10-16-26)29(27(37-28)17-18-32)34-19-24-11-5-2-6-12-24/h2-16,27-31H,19-22H2,1H3.
What are the key properties of S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate?
S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate has a molecular weight of 595.56 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[6-(2-bromoethynyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] ethanethioate is sourced from PubChem (CID 73041952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).