methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate

C16H16O4S — CID 102344007

IUPACmethyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C[C@H](Sc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C16H16O4S/c1-11(17)20-15-13(16(18)19-2)9-6-10-14(15)21-12-7-4-3-5-8-12/h3-10,14-15H,1-2H3/t14-,15-/m0/s1
InChIKeyQAXCECWWDUQVML-GJZGRUSLSA-N
MW304.37 g/mol
LogP2.75
Rot. Bonds4

About methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate

methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 102344007) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate
PubChem CID102344007
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Namemethyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=C[C@H](Sc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C16H16O4S/c1-11(17)20-15-13(16(18)19-2)9-6-10-14(15)21-12-7-4-3-5-8-12/h3-10,14-15H,1-2H3/t14-,15-/m0/s1
InChIKeyQAXCECWWDUQVML-GJZGRUSLSA-N
XLogP2.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-Butyl 5-methyl 4-((phenylthio)methylene)-2-pentenedioate
CID 5386766
(3E,5E)-3-ethoxycarbonyl-5-methyl-6-phenylsulfanylhexa-3,5-dienoic acid
CID 10924793
Triphenylsulfonium 2,2-difluoro-3-methacryloyloxypentanoate
CID 86657208
(Triphenyl-lambda4-sulfanyl) 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
CID 140567464
ethyl 4-ethoxy-2-phenylsulfanyl-6-(trifluoromethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865304
ethyl 6-(difluoromethyl)-4-ethoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 156865309
phenyl 4,6-di-O-acetyl-2,3-dideoxy-1-thio-alpha-D-erythro-hex-2-enopyranoside
CID 11141814
Diethyl phenylthiomethylenemalonate
CID 11208259
3-Furancarboxylic acid, 4,5-dihydro-2-methyl-5-(phenylthio)-, ethyl ester
CID 11832287
(3-acetyloxy-6-phenylsulfanyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14407993
Ethyl 3-methoxy-5-oxo-6-phenylsulfanylcyclohepta-1,3,6-triene-1-carboxylate
CID 15642673
methyl 3-ethyl-6-(phenylsulfanylmethyl)-2-propyl-2H-pyran-5-carboxylate
CID 56641002

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate (CID 102344007) is methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=C[C@H](Sc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is QAXCECWWDUQVML-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H16O4S/c1-11(17)20-15-13(16(18)19-2)9-6-10-14(15)21-12-7-4-3-5-8-12/h3-10,14-15H,1-2H3/t14-,15-/m0/s1.
What are the key properties of methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate?
methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6S)-6-acetyloxy-5-phenylsulfanylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 102344007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).