methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane

C58H69F3O10S3 — CID 158141420

IUPACmethane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane
SMILESC.COC(=O)[C@@]1(c2cccc(F)c2C)CCC(=O)C1.COc1ccc(COC(=O)[C@@]2(c3cccc(F)c3C)CCC(=O)C2)cc1.COc1ccc(COC(=O)[C@]2(c3cccc(F)c3C)C=C(C)CC2)cc1.S.S.S
InChIInChI=1S/C22H23FO3.C21H21FO4.C14H15FO3.CH4.3H2S/c1-15-11-12-22(13-15,19-5-4-6-20(23)16(19)2)21(24)26-14-17-7-9-18(25-3)10-8-17;1-14-18(4-3-5-19(14)22)21(11-10-16(23)12-21)20(24)26-13-15-6-8-17(25-2)9-7-15;1-9-11(4-3-5-12(9)15)14(13(17)18-2)7-6-10(16)8-14;;;;/h4-10,13H,11-12,14H2,1-3H3;3-9H,10-13H2,1-2H3;3-5H,6-8H2,1-2H3;1H4;3*1H2/t22-;21-;14-;;;;/m000..../s1
InChIKeyFTZIRWJZANVHSM-TXUDPQRUSA-N
MW1079.37 g/mol
LogP12.01
Rot. Bonds12

About methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane

methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane (PubChem CID 158141420) has the molecular formula C58H69F3O10S3 and a molecular weight of 1079.37 g/mol. Its IUPAC name is methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane.

Molecular Properties

Compound Namemethane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane
PubChem CID158141420
Molecular FormulaC58H69F3O10S3
Molecular Weight1079.37 g/mol
Exact Mass1078.40
IUPAC Namemethane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane
SMILESC.COC(=O)[C@@]1(c2cccc(F)c2C)CCC(=O)C1.COc1ccc(COC(=O)[C@@]2(c3cccc(F)c3C)CCC(=O)C2)cc1.COc1ccc(COC(=O)[C@]2(c3cccc(F)c3C)C=C(C)CC2)cc1.S.S.S
InChIInChI=1S/C22H23FO3.C21H21FO4.C14H15FO3.CH4.3H2S/c1-15-11-12-22(13-15,19-5-4-6-20(23)16(19)2)21(24)26-14-17-7-9-18(25-3)10-8-17;1-14-18(4-3-5-19(14)22)21(11-10-16(23)12-21)20(24)26-13-15-6-8-17(25-2)9-7-15;1-9-11(4-3-5-12(9)15)14(13(17)18-2)7-6-10(16)8-14;;;;/h4-10,13H,11-12,14H2,1-3H3;3-9H,10-13H2,1-2H3;3-5H,6-8H2,1-2H3;1H4;3*1H2/t22-;21-;14-;;;;/m000..../s1
InChIKeyFTZIRWJZANVHSM-TXUDPQRUSA-N
XLogP12.01
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.37
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-(1-methylindazol-6-yl)cyclopent-2-ene-1-carboxylate
CID 118882078
(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-cyclopropyl-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane
CID 157169235
(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylic acid;(1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)-N-hydroxycyclopent-2-ene-1-carboxamide;methane;methyl (1S)-3-(1-benzothiophen-2-yl)-1-(3-fluoro-2-methylphenyl)cyclopent-2-ene-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;sulfane
CID 162258789
ethane;methyl 1-(3-fluoro-2-methylphenyl)-3-(trifluoromethylsulfonyloxy)cyclopent-2-ene-1-carboxylate
CID 144726831
methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-5,6,8,9-tetrahydrocyclohepta[d]pyrimidine-7-carboxylate
CID 118559921
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 61304508
cyclopropane;methyl 2-cyclopropyl-7-(3-fluoro-2-methylphenyl)-4-oxo-5,6,8,9-tetrahydro-3H-cyclohepta[d]pyrimidine-7-carboxylate
CID 158335708
methyl 5-(3-fluoro-2-methylphenyl)-2-(2,2,2-trifluoroethyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-indazole-5-carboxylate
CID 118559973
(1R)-1-(3-fluoro-2-methylphenyl)-N-hydroxy-3-phenylcyclopent-2-ene-1-carboxamide
CID 86302815
methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxo-4-thiocyanatocyclopentane-1-carboxylate
CID 118559993
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 8661449
trans-methyl (1S,3R)-1-(3-fluoro-2-methylphenyl)-3-[(5-fluoro-3-pyridinyl)oxymethyl]cyclopentane-1-carboxylate
CID 144726971

Frequently Asked Questions

What is the IUPAC name of methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane?
The IUPAC name of methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane (CID 158141420) is methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane.
What is the SMILES notation for methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane?
The canonical SMILES for methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane is C.COC(=O)[C@@]1(c2cccc(F)c2C)CCC(=O)C1.COc1ccc(COC(=O)[C@@]2(c3cccc(F)c3C)CCC(=O)C2)cc1.COc1ccc(COC(=O)[C@]2(c3cccc(F)c3C)C=C(C)CC2)cc1.S.S.S.
What is the InChIKey of methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane?
The InChIKey is FTZIRWJZANVHSM-TXUDPQRUSA-N. The full InChI is InChI=1S/C22H23FO3.C21H21FO4.C14H15FO3.CH4.3H2S/c1-15-11-12-22(13-15,19-5-4-6-20(23)16(19)2)21(24)26-14-17-7-9-18(25-3)10-8-17;1-14-18(4-3-5-19(14)22)21(11-10-16(23)12-21)20(24)26-13-15-6-8-17(25-2)9-7-15;1-9-11(4-3-5-12(9)15)14(13(17)18-2)7-6-10(16)8-14;;;;/h4-10,13H,11-12,14H2,1-3H3;3-9H,10-13H2,1-2H3;3-5H,6-8H2,1-2H3;1H4;3*1H2/t22-;21-;14-;;;;/m000..../s1.
What are the key properties of methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane?
methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane has a molecular weight of 1079.37 g/mol, XLogP of 12.01, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-methylcyclopent-2-ene-1-carboxylate;(4-methoxyphenyl)methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;methyl (1S)-1-(3-fluoro-2-methylphenyl)-3-oxocyclopentane-1-carboxylate;sulfane is sourced from PubChem (CID 158141420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).