[(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene

C25H26S3 — CID 141208875

IUPAC[(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene
SMILESC(=C/SCc1ccccc1)\CC(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C25H26S3/c1-4-11-22(12-5-1)19-26-18-10-17-25(27-20-23-13-6-2-7-14-23)28-21-24-15-8-3-9-16-24/h1-16,18,25H,17,19-21H2/b18-10+
InChIKeyHQKMSFGQWQVMSN-VCHYOVAHSA-N
MW422.68 g/mol
LogP8.02
Rot. Bonds11

About [(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene

[(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene (PubChem CID 141208875) has the molecular formula C25H26S3 and a molecular weight of 422.68 g/mol. Its IUPAC name is [(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene.

Molecular Properties

Compound Name[(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene
PubChem CID141208875
Molecular FormulaC25H26S3
Molecular Weight422.68 g/mol
Exact Mass422.12
IUPAC Name[(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene
SMILESC(=C/SCc1ccccc1)\CC(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C25H26S3/c1-4-11-22(12-5-1)19-26-18-10-17-25(27-20-23-13-6-2-7-14-23)28-21-24-15-8-3-9-16-24/h1-16,18,25H,17,19-21H2/b18-10+
InChIKeyHQKMSFGQWQVMSN-VCHYOVAHSA-N
XLogP8.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 58.02
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 [(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene 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

(E)-3-benzylsulfanyl-N-propan-2-ylprop-2-enamide
CID 14940613
4-methylpentan-2-ylsulfanylmethylbenzene
CID 118343527
(2S)-2-benzylsulfanylbutanal
CID 102216800
triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium
CID 11283206
benzyl 3-benzylsulfanyl-N-phenylprop-2-enimidothioate
CID 69128645
1,4-bis(2-benzylsulfanyl-2-phenylethyl)benzene
CID 19795291
(1-benzylsulfanyl-2-methylpropyl)benzene
CID 13107886
3-methylsulfanylprop-2-enylbenzene
CID 70387625
benzyl N-butylmethanimidothioate
CID 121007245
2-benzylsulfanyl-1-phenylbutan-1-one
CID 13220723
ethyl (Z)-4-benzylsulfanyl-2-oxobut-3-enoate
CID 101018350
S-benzylthiohydroxylamine
CID 14664407

Frequently Asked Questions

What is the IUPAC name of [(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene?
The IUPAC name of [(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene (CID 141208875) is [(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene.
What is the SMILES notation for [(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene?
The canonical SMILES for [(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene is C(=C/SCc1ccccc1)\CC(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of [(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene?
The InChIKey is HQKMSFGQWQVMSN-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H26S3/c1-4-11-22(12-5-1)19-26-18-10-17-25(27-20-23-13-6-2-7-14-23)28-21-24-15-8-3-9-16-24/h1-16,18,25H,17,19-21H2/b18-10+.
What are the key properties of [(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene?
[(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene has a molecular weight of 422.68 g/mol, XLogP of 8.02, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,4-bis(benzylsulfanyl)but-3-enyl]sulfanylmethylbenzene is sourced from PubChem (CID 141208875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).