3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid

C141H173NO14S12 — CID 158125345

IUPAC3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid
SMILESCC(=O)CCCCC(CCSCc1ccccc1)SCCC(N)=O.CCSC(CCCCC(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.CSC(CCCCC(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CCCCC(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)SCC(=O)O.O=C(O)CCCCC(S)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CCCCC1CCSCS1
InChIInChI=1S/C29H32O4S2.C29H34O2S2.C28H32O2S2.C27H30O2S2.C19H29NO2S2.C9H16O2S2/c30-27(31)19-11-10-18-26(34-22-28(32)33)20-21-35-29(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;1-2-32-27(20-12-13-21-28(30)31)22-23-33-29(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26;1-31-26(19-11-12-20-27(29)30)21-22-32-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25;28-26(29)19-11-10-18-25(30)20-21-31-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24;1-16(21)7-5-6-10-18(24-14-12-19(20)22)11-13-23-15-17-8-3-2-4-9-17;10-9(11)4-2-1-3-8-5-6-12-7-13-8/h1-9,12-17,26H,10-11,18-22H2,(H,30,31)(H,32,33);3-11,14-19,27H,2,12-13,20-23H2,1H3,(H,30,31);2-10,13-18,26H,11-12,19-22H2,1H3,(H,29,30);1-9,12-17,25,30H,10-11,18-21H2,(H,28,29);2-4,8-9,18H,5-7,10-15H2,1H3,(H2,20,22);8H,1-7H2,(H,10,11)
InChIKeyFSCFOBNYZBFKOV-UHFFFAOYSA-N
MW2490.73 g/mol
LogP36.59
Rot. Bonds73

About 3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid

3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid (PubChem CID 158125345) has the molecular formula C141H173NO14S12 and a molecular weight of 2490.73 g/mol. Its IUPAC name is 3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid.

Molecular Properties

Compound Name3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid
PubChem CID158125345
Molecular FormulaC141H173NO14S12
Molecular Weight2490.73 g/mol
Exact Mass2487.95
IUPAC Name3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid
SMILESCC(=O)CCCCC(CCSCc1ccccc1)SCCC(N)=O.CCSC(CCCCC(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.CSC(CCCCC(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CCCCC(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)SCC(=O)O.O=C(O)CCCCC(S)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CCCCC1CCSCS1
InChIInChI=1S/C29H32O4S2.C29H34O2S2.C28H32O2S2.C27H30O2S2.C19H29NO2S2.C9H16O2S2/c30-27(31)19-11-10-18-26(34-22-28(32)33)20-21-35-29(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;1-2-32-27(20-12-13-21-28(30)31)22-23-33-29(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26;1-31-26(19-11-12-20-27(29)30)21-22-32-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25;28-26(29)19-11-10-18-25(30)20-21-31-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24;1-16(21)7-5-6-10-18(24-14-12-19(20)22)11-13-23-15-17-8-3-2-4-9-17;10-9(11)4-2-1-3-8-5-6-12-7-13-8/h1-9,12-17,26H,10-11,18-22H2,(H,30,31)(H,32,33);3-11,14-19,27H,2,12-13,20-23H2,1H3,(H,30,31);2-10,13-18,26H,11-12,19-22H2,1H3,(H,29,30);1-9,12-17,25,30H,10-11,18-21H2,(H,28,29);2-4,8-9,18H,5-7,10-15H2,1H3,(H2,20,22);8H,1-7H2,(H,10,11)
InChIKeyFSCFOBNYZBFKOV-UHFFFAOYSA-N
XLogP36.59
TPSA283.96 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds73
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002490.73
LogP ≤ 536.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid with MolForge

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Related Compounds

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CID 161023795
6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
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CID 25063066
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(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
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6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
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CID 155578841
CID 155578841
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CID 22388924

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid?
The IUPAC name of 3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid (CID 158125345) is 3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid.
What is the SMILES notation for 3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid?
The canonical SMILES for 3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid is CC(=O)CCCCC(CCSCc1ccccc1)SCCC(N)=O.CCSC(CCCCC(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.CSC(CCCCC(=O)O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CCCCC(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)SCC(=O)O.O=C(O)CCCCC(S)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CCCCC1CCSCS1.
What is the InChIKey of 3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid?
The InChIKey is FSCFOBNYZBFKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4S2.C29H34O2S2.C28H32O2S2.C27H30O2S2.C19H29NO2S2.C9H16O2S2/c30-27(31)19-11-10-18-26(34-22-28(32)33)20-21-35-29(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;1-2-32-27(20-12-13-21-28(30)31)22-23-33-29(24-14-6-3-7-15-24,25-16-8-4-9-17-25)26-18-10-5-11-19-26;1-31-26(19-11-12-20-27(29)30)21-22-32-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25;28-26(29)19-11-10-18-25(30)20-21-31-27(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24;1-16(21)7-5-6-10-18(24-14-12-19(20)22)11-13-23-15-17-8-3-2-4-9-17;10-9(11)4-2-1-3-8-5-6-12-7-13-8/h1-9,12-17,26H,10-11,18-22H2,(H,30,31)(H,32,33);3-11,14-19,27H,2,12-13,20-23H2,1H3,(H,30,31);2-10,13-18,26H,11-12,19-22H2,1H3,(H,29,30);1-9,12-17,25,30H,10-11,18-21H2,(H,28,29);2-4,8-9,18H,5-7,10-15H2,1H3,(H2,20,22);8H,1-7H2,(H,10,11).
What are the key properties of 3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid?
3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid has a molecular weight of 2490.73 g/mol, XLogP of 36.59, 73 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylsulfanyl-8-oxononan-3-yl)sulfanylpropanamide;6-(carboxymethylsulfanyl)-8-tritylsulfanyloctanoic acid;5-(1,3-dithian-4-yl)pentanoic acid;6-ethylsulfanyl-8-tritylsulfanyloctanoic acid;6-methylsulfanyl-8-tritylsulfanyloctanoic acid;6-sulfanyl-8-tritylsulfanyloctanoic acid is sourced from PubChem (CID 158125345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).