(2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene

C24H26OS2 — CID 86034056

IUPAC(2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene
SMILESCOCCC(Cc1ccccc1)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C24H26OS2/c1-25-18-17-21(19-20-11-5-2-6-12-20)24(26-22-13-7-3-8-14-22)27-23-15-9-4-10-16-23/h2-16,21,24H,17-19H2,1H3
InChIKeyAQVQRTDDTSVWKA-UHFFFAOYSA-N
MW394.61 g/mol
LogP6.79
Rot. Bonds10

About (2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene

(2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene (PubChem CID 86034056) has the molecular formula C24H26OS2 and a molecular weight of 394.61 g/mol. Its IUPAC name is (2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene.

Molecular Properties

Compound Name(2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene
PubChem CID86034056
Molecular FormulaC24H26OS2
Molecular Weight394.61 g/mol
Exact Mass394.14
IUPAC Name(2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene
SMILESCOCCC(Cc1ccccc1)C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C24H26OS2/c1-25-18-17-21(19-20-11-5-2-6-12-20)24(26-22-13-7-3-8-14-22)27-23-15-9-4-10-16-23/h2-16,21,24H,17-19H2,1H3
InChIKeyAQVQRTDDTSVWKA-UHFFFAOYSA-N
XLogP6.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.61
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
[4-[2,2-Bis(phenylsulfanyl)ethyl]-6-methylhept-6-enyl]benzene
CID 10961023
(3-Benzyl-7-methyl-1-phenylsulfanyloct-7-enyl)sulfanylbenzene
CID 10972093
(2S)-2-[(R)-phenyl(phenylsulfanyl)methyl]hexan-1-ol
CID 11012041
[4-[2,2-Bis(phenylsulfanyl)ethyl]-7-methyloct-7-enyl]benzene
CID 11026684
(2R)-2-[(S)-phenyl(phenylsulfanyl)methyl]hexan-1-ol
CID 11130384
4-[Bis(phenylsulfanyl)methoxy]butylbenzene
CID 11245986
3-[3,3-Bis(phenylsulfanyl)propoxy]propylbenzene
CID 11452225
4-[2,2-Bis(phenylsulfanyl)ethyl]hept-6-enylbenzene
CID 12032770
(2S)-5-phenyl-1-phenylsulfanylpentan-2-ol
CID 13439565

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene?
The IUPAC name of (2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene (CID 86034056) is (2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene.
What is the SMILES notation for (2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene?
The canonical SMILES for (2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene is COCCC(Cc1ccccc1)C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene?
The InChIKey is AQVQRTDDTSVWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26OS2/c1-25-18-17-21(19-20-11-5-2-6-12-20)24(26-22-13-7-3-8-14-22)27-23-15-9-4-10-16-23/h2-16,21,24H,17-19H2,1H3.
What are the key properties of (2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene?
(2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene has a molecular weight of 394.61 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene is sourced from PubChem (CID 86034056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).