(9R)-9,11-bis(benzylsulfanyl)undecan-2-one

C25H34OS2 — CID 155032809

IUPAC(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
SMILESCC(=O)CCCCCC[C@H](CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C25H34OS2/c1-22(26)12-6-2-3-11-17-25(28-21-24-15-9-5-10-16-24)18-19-27-20-23-13-7-4-8-14-23/h4-5,7-10,13-16,25H,2-3,6,11-12,17-21H2,1H3/t25-/m1/s1
InChIKeyALTXDEGVKQEPFE-RUZDIDTESA-N
MW414.68 g/mol
LogP7.54
Rot. Bonds15

About (9R)-9,11-bis(benzylsulfanyl)undecan-2-one

(9R)-9,11-bis(benzylsulfanyl)undecan-2-one (PubChem CID 155032809) has the molecular formula C25H34OS2 and a molecular weight of 414.68 g/mol. Its IUPAC name is (9R)-9,11-bis(benzylsulfanyl)undecan-2-one.

Molecular Properties

Compound Name(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
PubChem CID155032809
Molecular FormulaC25H34OS2
Molecular Weight414.68 g/mol
Exact Mass414.21
IUPAC Name(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
SMILESCC(=O)CCCCCC[C@H](CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C25H34OS2/c1-22(26)12-6-2-3-11-17-25(28-21-24-15-9-5-10-16-24)18-19-27-20-23-13-7-4-8-14-23/h4-5,7-10,13-16,25H,2-3,6,11-12,17-21H2,1H3/t25-/m1/s1
InChIKeyALTXDEGVKQEPFE-RUZDIDTESA-N
XLogP7.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
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6,8-bis(benzylsulfanyl)octyl-triphenylphosphanium
CID 130287996
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
CID 155578841
CID 155578841
sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate
CID 25063066
2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonyl iodide
CID 118615049
2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid
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6,8-bis(benzylsulfanyl)-N-[2-(dipropylamino)ethyl]octanamide
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CID 91262333

Frequently Asked Questions

What is the IUPAC name of (9R)-9,11-bis(benzylsulfanyl)undecan-2-one?
The IUPAC name of (9R)-9,11-bis(benzylsulfanyl)undecan-2-one (CID 155032809) is (9R)-9,11-bis(benzylsulfanyl)undecan-2-one.
What is the SMILES notation for (9R)-9,11-bis(benzylsulfanyl)undecan-2-one?
The canonical SMILES for (9R)-9,11-bis(benzylsulfanyl)undecan-2-one is CC(=O)CCCCCC[C@H](CCSCc1ccccc1)SCc1ccccc1.
What is the InChIKey of (9R)-9,11-bis(benzylsulfanyl)undecan-2-one?
The InChIKey is ALTXDEGVKQEPFE-RUZDIDTESA-N. The full InChI is InChI=1S/C25H34OS2/c1-22(26)12-6-2-3-11-17-25(28-21-24-15-9-5-10-16-24)18-19-27-20-23-13-7-4-8-14-23/h4-5,7-10,13-16,25H,2-3,6,11-12,17-21H2,1H3/t25-/m1/s1.
What are the key properties of (9R)-9,11-bis(benzylsulfanyl)undecan-2-one?
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one has a molecular weight of 414.68 g/mol, XLogP of 7.54, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-9,11-bis(benzylsulfanyl)undecan-2-one is sourced from PubChem (CID 155032809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).