3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid

C27H30O2S3 — CID 70483882

IUPAC3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid
SMILESO=C(O)C(CSCc1ccccc1)C(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C27H30O2S3/c28-27(29)25(21-31-19-23-12-6-2-7-13-23)26(32-20-24-14-8-3-9-15-24)16-17-30-18-22-10-4-1-5-11-22/h1-15,25-26H,16-21H2,(H,28,29)
InChIKeyDEMTVHJDGSEGNI-UHFFFAOYSA-N
MW482.74 g/mol
LogP7.25
Rot. Bonds14

About 3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid

3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid (PubChem CID 70483882) has the molecular formula C27H30O2S3 and a molecular weight of 482.74 g/mol. Its IUPAC name is 3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid.

Molecular Properties

Compound Name3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid
PubChem CID70483882
Molecular FormulaC27H30O2S3
Molecular Weight482.74 g/mol
Exact Mass482.14
IUPAC Name3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid
SMILESO=C(O)C(CSCc1ccccc1)C(CCSCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C27H30O2S3/c28-27(29)25(21-31-19-23-12-6-2-7-13-23)26(32-20-24-14-8-3-9-15-24)16-17-30-18-22-10-4-1-5-11-22/h1-15,25-26H,16-21H2,(H,28,29)
InChIKeyDEMTVHJDGSEGNI-UHFFFAOYSA-N
XLogP7.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.74
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
(4R)-4,6-bis(benzylsulfanyl)hexanoic acid
CID 124583850
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
6,8-bis(benzylsulfanyl)octanamide
CID 56947517
(1-benzylsulfanyl-3-hydroxypropan-2-yl)azanium
CID 4115534
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
(9R)-9,11-bis(benzylsulfanyl)undecan-2-one
CID 155032809
2-(2-benzylsulfanylethylamino)propanoic acid
CID 46706960
6,8-bis(benzylsulfanyl)-3,3-dideuteriooctanoic acid
CID 155578804
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046
2-azido-3-benzylsulfanylpropanoic acid
CID 123696445

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid?
The IUPAC name of 3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid (CID 70483882) is 3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid.
What is the SMILES notation for 3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid?
The canonical SMILES for 3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid is O=C(O)C(CSCc1ccccc1)C(CCSCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid?
The InChIKey is DEMTVHJDGSEGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O2S3/c28-27(29)25(21-31-19-23-12-6-2-7-13-23)26(32-20-24-14-8-3-9-15-24)16-17-30-18-22-10-4-1-5-11-22/h1-15,25-26H,16-21H2,(H,28,29).
What are the key properties of 3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid?
3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid has a molecular weight of 482.74 g/mol, XLogP of 7.25, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid is sourced from PubChem (CID 70483882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).