6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid

C93H124N2O11S14 — CID 159171724

IUPAC6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid
SMILESCCSC(CCCCC(=O)O)CCSc1ccccc1.CCSSCCC(CCCCC(=O)O)SSc1ccccc1.O=C(O)CCCCC(CCSC(O)c1ccccc1)SCc1ccccc1.O=C(O)CCCCC(CCSCc1ccccc1)Sc1ccccc1.O=C(O)CCCCC(CCSSc1ccccn1)SSc1ccccn1
InChIInChI=1S/C22H28O3S2.C21H26O2S2.C18H22N2O2S4.C16H24O2S4.C16H24O2S2/c23-21(24)14-8-7-13-20(27-17-18-9-3-1-4-10-18)15-16-26-22(25)19-11-5-2-6-12-19;22-21(23)14-8-7-13-20(25-19-11-5-2-6-12-19)15-16-24-17-18-9-3-1-4-10-18;21-18(22)10-2-1-7-15(24-26-17-9-4-6-13-20-17)11-14-23-25-16-8-3-5-12-19-16;1-2-19-20-13-12-15(10-6-7-11-16(17)18)22-21-14-8-4-3-5-9-14;1-2-19-15(10-6-7-11-16(17)18)12-13-20-14-8-4-3-5-9-14/h1-6,9-12,20,22,25H,7-8,13-17H2,(H,23,24);1-6,9-12,20H,7-8,13-17H2,(H,22,23);3-6,8-9,12-13,15H,1-2,7,10-11,14H2,(H,21,22);3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,17,18);3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,17,18)
InChIKeyKLTRWVUBVPARGB-UHFFFAOYSA-N
MW1894.96 g/mol
LogP29.09
Rot. Bonds62

About 6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid

6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid (PubChem CID 159171724) has the molecular formula C93H124N2O11S14 and a molecular weight of 1894.96 g/mol. Its IUPAC name is 6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid.

Molecular Properties

Compound Name6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid
PubChem CID159171724
Molecular FormulaC93H124N2O11S14
Molecular Weight1894.96 g/mol
Exact Mass1892.53
IUPAC Name6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid
SMILESCCSC(CCCCC(=O)O)CCSc1ccccc1.CCSSCCC(CCCCC(=O)O)SSc1ccccc1.O=C(O)CCCCC(CCSC(O)c1ccccc1)SCc1ccccc1.O=C(O)CCCCC(CCSCc1ccccc1)Sc1ccccc1.O=C(O)CCCCC(CCSSc1ccccn1)SSc1ccccn1
InChIInChI=1S/C22H28O3S2.C21H26O2S2.C18H22N2O2S4.C16H24O2S4.C16H24O2S2/c23-21(24)14-8-7-13-20(27-17-18-9-3-1-4-10-18)15-16-26-22(25)19-11-5-2-6-12-19;22-21(23)14-8-7-13-20(25-19-11-5-2-6-12-19)15-16-24-17-18-9-3-1-4-10-18;21-18(22)10-2-1-7-15(24-26-17-9-4-6-13-20-17)11-14-23-25-16-8-3-5-12-19-16;1-2-19-20-13-12-15(10-6-7-11-16(17)18)22-21-14-8-4-3-5-9-14;1-2-19-15(10-6-7-11-16(17)18)12-13-20-14-8-4-3-5-9-14/h1-6,9-12,20,22,25H,7-8,13-17H2,(H,23,24);1-6,9-12,20H,7-8,13-17H2,(H,22,23);3-6,8-9,12-13,15H,1-2,7,10-11,14H2,(H,21,22);3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,17,18);3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,17,18)
InChIKeyKLTRWVUBVPARGB-UHFFFAOYSA-N
XLogP29.09
TPSA232.51 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds62
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001894.96
LogP ≤ 529.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid with MolForge

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Launch Full Analysis

Related Compounds

9-(ethyldisulfanyl)-7-(phenyldisulfanyl)nonan-2-one
CID 59826846
7,9-bis(pyridin-2-yldisulfanyl)non-1-en-2-ol
CID 89140121
6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
CID 91262333
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
6,8-bis(benzylsulfanyl)octanamide
CID 56947517
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804
CID 155578841
CID 155578841
6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide
CID 155032599
6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
CID 172760003
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994

Frequently Asked Questions

What is the IUPAC name of 6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid?
The IUPAC name of 6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid (CID 159171724) is 6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid.
What is the SMILES notation for 6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid?
The canonical SMILES for 6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid is CCSC(CCCCC(=O)O)CCSc1ccccc1.CCSSCCC(CCCCC(=O)O)SSc1ccccc1.O=C(O)CCCCC(CCSC(O)c1ccccc1)SCc1ccccc1.O=C(O)CCCCC(CCSCc1ccccc1)Sc1ccccc1.O=C(O)CCCCC(CCSSc1ccccn1)SSc1ccccn1.
What is the InChIKey of 6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid?
The InChIKey is KLTRWVUBVPARGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3S2.C21H26O2S2.C18H22N2O2S4.C16H24O2S4.C16H24O2S2/c23-21(24)14-8-7-13-20(27-17-18-9-3-1-4-10-18)15-16-26-22(25)19-11-5-2-6-12-19;22-21(23)14-8-7-13-20(25-19-11-5-2-6-12-19)15-16-24-17-18-9-3-1-4-10-18;21-18(22)10-2-1-7-15(24-26-17-9-4-6-13-20-17)11-14-23-25-16-8-3-5-12-19-16;1-2-19-20-13-12-15(10-6-7-11-16(17)18)22-21-14-8-4-3-5-9-14;1-2-19-15(10-6-7-11-16(17)18)12-13-20-14-8-4-3-5-9-14/h1-6,9-12,20,22,25H,7-8,13-17H2,(H,23,24);1-6,9-12,20H,7-8,13-17H2,(H,22,23);3-6,8-9,12-13,15H,1-2,7,10-11,14H2,(H,21,22);3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,17,18);3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,17,18).
What are the key properties of 6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid?
6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid has a molecular weight of 1894.96 g/mol, XLogP of 29.09, 62 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylsulfanyl-8-[hydroxy(phenyl)methyl]sulfanyloctanoic acid;8-benzylsulfanyl-6-phenylsulfanyloctanoic acid;6,8-bis(pyridin-2-yldisulfanyl)octanoic acid;8-(ethyldisulfanyl)-6-(phenyldisulfanyl)octanoic acid;6-ethylsulfanyl-8-phenylsulfanyloctanoic acid is sourced from PubChem (CID 159171724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).