(4R)-4,6-bis(benzylsulfanyl)hexanoic acid

C20H24O2S2 — CID 124583850

IUPAC(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
SMILESO=C(O)CCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C20H24O2S2/c21-20(22)12-11-19(24-16-18-9-5-2-6-10-18)13-14-23-15-17-7-3-1-4-8-17/h1-10,19H,11-16H2,(H,21,22)
InChIKeyIGIPOHQCJMKOIV-UHFFFAOYSA-N
MW360.54 g/mol
LogP5.48
Rot. Bonds11

About (4R)-4,6-bis(benzylsulfanyl)hexanoic acid

(4R)-4,6-bis(benzylsulfanyl)hexanoic acid (PubChem CID 124583850) has the molecular formula C20H24O2S2 and a molecular weight of 360.54 g/mol. Its IUPAC name is (4R)-4,6-bis(benzylsulfanyl)hexanoic acid.

Molecular Properties

Compound Name(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
PubChem CID124583850
Molecular FormulaC20H24O2S2
Molecular Weight360.54 g/mol
Exact Mass360.12
IUPAC Name(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
SMILESO=C(O)CCC(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C20H24O2S2/c21-20(22)12-11-19(24-16-18-9-5-2-6-10-18)13-14-23-15-17-7-3-1-4-8-17/h1-10,19H,11-16H2,(H,21,22)
InChIKeyIGIPOHQCJMKOIV-UHFFFAOYSA-N
XLogP5.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804
6,8-bis(benzylsulfanyl)octanamide
CID 56947517
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
CID 155578841
CID 155578841
6,8-bis(benzylsulfanyl)-N,N-diethyloctanamide
CID 70881580
6-benzylsulfanyl-8-(boranylidyne-λ4-sulfanyl)octanoic acid
CID 91262333
5,7-bis(benzylsulfanyl)heptane-1-sulfonic acid
CID 102593994
4-benzylsulfanylbutanoic acid
CID 22388924
sodium 6-(3-amino-3-oxopropyl)sulfanyl-8-benzylsulfanyloctanoate
CID 25063066
6-benzylsulfanyl-8-tritylsulfanyloctanoic acid
CID 172760003
2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonyl iodide
CID 118615049
2-[6,8-bis(benzylsulfanyl)octanoylamino]ethanesulfonic acid
CID 118615180

Frequently Asked Questions

What is the IUPAC name of (4R)-4,6-bis(benzylsulfanyl)hexanoic acid?
The IUPAC name of (4R)-4,6-bis(benzylsulfanyl)hexanoic acid (CID 124583850) is (4R)-4,6-bis(benzylsulfanyl)hexanoic acid.
What is the SMILES notation for (4R)-4,6-bis(benzylsulfanyl)hexanoic acid?
The canonical SMILES for (4R)-4,6-bis(benzylsulfanyl)hexanoic acid is O=C(O)CCC(CCSCc1ccccc1)SCc1ccccc1.
What is the InChIKey of (4R)-4,6-bis(benzylsulfanyl)hexanoic acid?
The InChIKey is IGIPOHQCJMKOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2S2/c21-20(22)12-11-19(24-16-18-9-5-2-6-10-18)13-14-23-15-17-7-3-1-4-8-17/h1-10,19H,11-16H2,(H,21,22).
What are the key properties of (4R)-4,6-bis(benzylsulfanyl)hexanoic acid?
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid has a molecular weight of 360.54 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4,6-bis(benzylsulfanyl)hexanoic acid is sourced from PubChem (CID 124583850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).