[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate

C156H126N4O32S20 — CID 158096619

About [4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate

[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate (PubChem CID 158096619) has the molecular formula C156H126N4O32S20 and a molecular weight of 3210.06 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate.

Molecular Properties

• Compound Name: [4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate
• PubChem CID: 158096619
• Molecular Formula: C156H126N4O32S20
• Molecular Weight: 3210.06 g/mol
• Exact Mass: 3206.28
• IUPAC Name: [4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate
• SMILES: CC(C)(CC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)cc1)SN=O.CCC(Cc1ccc(C(=O)Oc2ccc(/C=C/C(=O)Oc3ccc(-c4cc(=S)ss4)cc3)cc2)cc1)O[N+](=O)[O-].CCCCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)cc1.CCCCCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)cc1.CCc1ccc(C(=O)Oc2ccc(/C=C/C(=O)Oc3ccc(-c4cc(=S)ss4)cc3)cc2)cc1.O=C(/C=C/c1ccc(OC(=O)CCCc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)Oc1ccc(-c2cc(=S)ss2)cc1
• InChI: InChI=1S/C30H22N2O8S4.C29H23NO7S3.C27H20O4S3.C24H22O4S3.C23H19NO5S4.C23H20O4S3/c33-27(8-4-7-25-30(32(35)40-31-25)44(36,37)24-5-2-1-3-6-24)38-22-14-9-20(10-15-22)11-18-28(34)39-23-16-12-21(13-17-23)26-19-29(41)43-42-26;1-2-23(37-30(33)34)17-20-3-8-22(9-4-20)29(32)36-25-12-5-19(6-13-25)7-16-27(31)35-24-14-10-21(11-15-24)26-18-28(38)40-39-26;1-2-18-3-8-21(9-4-18)27(29)31-23-12-5-19(6-13-23)7-16-25(28)30-22-14-10-20(11-15-22)24-17-26(32)34-33-24;1-2-3-4-5-22(25)27-19-11-6-17(7-12-19)8-15-23(26)28-20-13-9-18(10-14-20)21-16-24(29)31-30-21;1-23(2,33-24-27)14-21(26)29-17-8-3-15(4-9-17)5-12-20(25)28-18-10-6-16(7-11-18)19-13-22(30)32-31-19;1-2-3-4-21(24)26-18-10-5-16(6-11-18)7-14-22(25)27-19-12-8-17(9-13-19)20-15-23(28)30-29-20/h1-3,5-6,9-19H,4,7-8H2;3-16,18,23H,2,17H2,1H3;3-17H,2H2,1H3;6-16H,2-5H2,1H3;3-13H,14H2,1-2H3;5-15H,2-4H2,1H3/b18-11+;2*16-7+;15-8+;12-5+;14-7+
• InChIKey: FOSZHCNYOSNILF-MWASOUJHSA-N
• XLogP: 42.93
• TPSA: 484.51 Ų
• H-Bond Acceptors: 53
• Rotatable Bonds: 55
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3210.06
LogP ≤ 5	42.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate?

The IUPAC name of [4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate (CID 158096619) is [4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate.

What is the SMILES notation for [4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate?

The canonical SMILES for [4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate is CC(C)(CC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)cc1)SN=O.CCC(Cc1ccc(C(=O)Oc2ccc(/C=C/C(=O)Oc3ccc(-c4cc(=S)ss4)cc3)cc2)cc1)O[N+](=O)[O-].CCCCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)cc1.CCCCCC(=O)Oc1ccc(/C=C/C(=O)Oc2ccc(-c3cc(=S)ss3)cc2)cc1.CCc1ccc(C(=O)Oc2ccc(/C=C/C(=O)Oc3ccc(-c4cc(=S)ss4)cc3)cc2)cc1.O=C(/C=C/c1ccc(OC(=O)CCCc2no[n+]([O-])c2S(=O)(=O)c2ccccc2)cc1)Oc1ccc(-c2cc(=S)ss2)cc1.

What is the InChIKey of [4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate?

The InChIKey is FOSZHCNYOSNILF-MWASOUJHSA-N. The full InChI is InChI=1S/C30H22N2O8S4.C29H23NO7S3.C27H20O4S3.C24H22O4S3.C23H19NO5S4.C23H20O4S3/c33-27(8-4-7-25-30(32(35)40-31-25)44(36,37)24-5-2-1-3-6-24)38-22-14-9-20(10-15-22)11-18-28(34)39-23-16-12-21(13-17-23)26-19-29(41)43-42-26;1-2-23(37-30(33)34)17-20-3-8-22(9-4-20)29(32)36-25-12-5-19(6-13-25)7-16-27(31)35-24-14-10-21(11-15-24)26-18-28(38)40-39-26;1-2-18-3-8-21(9-4-18)27(29)31-23-12-5-19(6-13-23)7-16-25(28)30-22-14-10-20(11-15-22)24-17-26(32)34-33-24;1-2-3-4-5-22(25)27-19-11-6-17(7-12-19)8-15-23(26)28-20-13-9-18(10-14-20)21-16-24(29)31-30-21;1-23(2,33-24-27)14-21(26)29-17-8-3-15(4-9-17)5-12-20(25)28-18-10-6-16(7-11-18)19-13-22(30)32-31-19;1-2-3-4-21(24)26-18-10-5-16(6-11-18)7-14-22(25)27-19-12-8-17(9-13-19)20-15-23(28)30-29-20/h1-3,5-6,9-19H,4,7-8H2;3-16,18,23H,2,17H2,1H3;3-17H,2H2,1H3;6-16H,2-5H2,1H3;3-13H,14H2,1-2H3;5-15H,2-4H2,1H3/b18-11+;2*16-7+;15-8+;12-5+;14-7+.

What are the key properties of [4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate?

[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate has a molecular weight of 3210.06 g/mol, XLogP of 42.93, 55 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]butanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-ethylbenzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] hexanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 3-methyl-3-nitrososulfanylbutanoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] 4-(2-nitrooxybutyl)benzoate;[4-[(E)-3-oxo-3-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]prop-1-enyl]phenyl] pentanoate is sourced from PubChem (CID 158096619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).