1-benzylsulfanylbutoxymethylbenzene

C18H22OS — CID 121237822

IUPAC1-benzylsulfanylbutoxymethylbenzene
SMILESCCCC(OCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H22OS/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
InChIKeyHTHMJWLYBDCBNF-UHFFFAOYSA-N
MW286.44 g/mol
LogP5.26
Rot. Bonds8

About 1-benzylsulfanylbutoxymethylbenzene

1-benzylsulfanylbutoxymethylbenzene (PubChem CID 121237822) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-benzylsulfanylbutoxymethylbenzene.

Molecular Properties

Compound Name1-benzylsulfanylbutoxymethylbenzene
PubChem CID121237822
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name1-benzylsulfanylbutoxymethylbenzene
SMILESCCCC(OCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C18H22OS/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
InChIKeyHTHMJWLYBDCBNF-UHFFFAOYSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.26
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-benzylsulfanylbutoxymethylbenzene?
The IUPAC name of 1-benzylsulfanylbutoxymethylbenzene (CID 121237822) is 1-benzylsulfanylbutoxymethylbenzene.
What is the SMILES notation for 1-benzylsulfanylbutoxymethylbenzene?
The canonical SMILES for 1-benzylsulfanylbutoxymethylbenzene is CCCC(OCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanylbutoxymethylbenzene?
The InChIKey is HTHMJWLYBDCBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS/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-benzylsulfanylbutoxymethylbenzene?
1-benzylsulfanylbutoxymethylbenzene has a molecular weight of 286.44 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanylbutoxymethylbenzene is sourced from PubChem (CID 121237822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).