8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate

C40H47ClF4N2O6S2 — CID 157421991

IUPAC8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate
SMILESCOC(=S)Cl.COC(=S)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCC(F)(F)CC2.Cc1cc(C)c(C2=C(O)C3(CCC(F)(F)CC3)NC2=O)c(C)c1
InChIInChI=1S/C20H23F2NO3S.C18H21F2NO2.C2H3ClOS/c1-11-9-12(2)14(13(3)10-11)15-16(26-18(27)25-4)19(23-17(15)24)5-7-20(21,22)8-6-19;1-10-8-11(2)13(12(3)9-10)14-15(22)17(21-16(14)23)4-6-18(19,20)7-5-17;1-4-2(3)5/h9-10H,5-8H2,1-4H3,(H,23,24);8-9,22H,4-7H2,1-3H3,(H,21,23);1H3
InChIKeyBPNBQSPDSGYDIN-UHFFFAOYSA-N
MW827.40 g/mol
LogP9.46
Rot. Bonds3

About 8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate

8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate (PubChem CID 157421991) has the molecular formula C40H47ClF4N2O6S2 and a molecular weight of 827.40 g/mol. Its IUPAC name is 8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate.

Molecular Properties

Compound Name8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate
PubChem CID157421991
Molecular FormulaC40H47ClF4N2O6S2
Molecular Weight827.40 g/mol
Exact Mass826.25
IUPAC Name8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate
SMILESCOC(=S)Cl.COC(=S)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCC(F)(F)CC2.Cc1cc(C)c(C2=C(O)C3(CCC(F)(F)CC3)NC2=O)c(C)c1
InChIInChI=1S/C20H23F2NO3S.C18H21F2NO2.C2H3ClOS/c1-11-9-12(2)14(13(3)10-11)15-16(26-18(27)25-4)19(23-17(15)24)5-7-20(21,22)8-6-19;1-10-8-11(2)13(12(3)9-10)14-15(22)17(21-16(14)23)4-6-18(19,20)7-5-17;1-4-2(3)5/h9-10H,5-8H2,1-4H3,(H,23,24);8-9,22H,4-7H2,1-3H3,(H,21,23);1H3
InChIKeyBPNBQSPDSGYDIN-UHFFFAOYSA-N
XLogP9.46
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.40
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate with MolForge

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Related Compounds

3-(2-ethyl-6-methoxy-4-methylphenyl)-4-hydroxy-1-azaspiro[4.5]dec-3-en-2-one;3-(2-ethyl-6-methoxy-4-methylphenyl)-4-methoxycarbothioyloxy-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate
CID 158709333
8-ethyl-3-(2-ethyl-4,6-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 76853144
ethyl [8-methoxyimino-2-oxo-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 21134203
4-hydroxy-3-(4-iodo-2,6-dimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 59142003
3-(2,6-diethyl-4-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one;[3-(2,6-diethyl-4-methylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride;chloride
CID 160950378
4-hydroxy-8-methoxy-3-(2,3,4,6-tetramethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 54712648
[2,2-dimethyl-5-oxo-4-(2,4,6-trimethylphenyl)-1H-pyrrol-3-yl] methyl carbonate
CID 12044620
[3-(2-ethyl-4,6-dimethylphenyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
CID 59030299
4-[ethoxy(hydroxy)methoxy]-8-(methoxymethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 123592879
(5S,7S)-3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-7-methyl-1-azaspiro[4.5]dec-3-en-2-one
CID 54707675
3-(2-bromo-6-ethyl-4-methylphenyl)-4-hydroxy-8-methoxy-8-methyl-1-azaspiro[4.5]dec-3-en-2-one
CID 59533771
3-(4-chloro-2-ethyl-6-methylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]dec-3-en-2-one
CID 58989225

Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate?
The IUPAC name of 8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate (CID 157421991) is 8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate.
What is the SMILES notation for 8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate?
The canonical SMILES for 8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate is COC(=S)Cl.COC(=S)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCC(F)(F)CC2.Cc1cc(C)c(C2=C(O)C3(CCC(F)(F)CC3)NC2=O)c(C)c1.
What is the InChIKey of 8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate?
The InChIKey is BPNBQSPDSGYDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO3S.C18H21F2NO2.C2H3ClOS/c1-11-9-12(2)14(13(3)10-11)15-16(26-18(27)25-4)19(23-17(15)24)5-7-20(21,22)8-6-19;1-10-8-11(2)13(12(3)9-10)14-15(22)17(21-16(14)23)4-6-18(19,20)7-5-17;1-4-2(3)5/h9-10H,5-8H2,1-4H3,(H,23,24);8-9,22H,4-7H2,1-3H3,(H,21,23);1H3.
What are the key properties of 8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate?
8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate has a molecular weight of 827.40 g/mol, XLogP of 9.46, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-4-hydroxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;8,8-difluoro-4-methoxycarbothioyloxy-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one;O-methyl chloromethanethioate is sourced from PubChem (CID 157421991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).