1-benzylsulfanylbutylsulfanylmethylbenzene

C18H22S2 — CID 71587383

IUPAC1-benzylsulfanylbutylsulfanylmethylbenzene
SMILESCCCC(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H22S2/c1-2-9-18(19-14-16-10-5-3-6-11-16)20-15-17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3
InChIKeyUJSZFTYLKHCVNY-UHFFFAOYSA-N
MW302.51 g/mol
LogP5.98
Rot. Bonds8

About 1-benzylsulfanylbutylsulfanylmethylbenzene

1-benzylsulfanylbutylsulfanylmethylbenzene (PubChem CID 71587383) has the molecular formula C18H22S2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 1-benzylsulfanylbutylsulfanylmethylbenzene.

Molecular Properties

Compound Name1-benzylsulfanylbutylsulfanylmethylbenzene
PubChem CID71587383
Molecular FormulaC18H22S2
Molecular Weight302.51 g/mol
Exact Mass302.12
IUPAC Name1-benzylsulfanylbutylsulfanylmethylbenzene
SMILESCCCC(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H22S2/c1-2-9-18(19-14-16-10-5-3-6-11-16)20-15-17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3
InChIKeyUJSZFTYLKHCVNY-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanylbutylsulfanylmethylbenzene?
The IUPAC name of 1-benzylsulfanylbutylsulfanylmethylbenzene (CID 71587383) is 1-benzylsulfanylbutylsulfanylmethylbenzene.
What is the SMILES notation for 1-benzylsulfanylbutylsulfanylmethylbenzene?
The canonical SMILES for 1-benzylsulfanylbutylsulfanylmethylbenzene is CCCC(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanylbutylsulfanylmethylbenzene?
The InChIKey is UJSZFTYLKHCVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22S2/c1-2-9-18(19-14-16-10-5-3-6-11-16)20-15-17-12-7-4-8-13-17/h3-8,10-13,18H,2,9,14-15H2,1H3.
What are the key properties of 1-benzylsulfanylbutylsulfanylmethylbenzene?
1-benzylsulfanylbutylsulfanylmethylbenzene has a molecular weight of 302.51 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanylbutylsulfanylmethylbenzene is sourced from PubChem (CID 71587383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).