1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene

C19H24OS — CID 135030031

IUPAC1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene
SMILESCCCCOC(CSc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H24OS/c1-3-4-14-20-19(17-8-6-5-7-9-17)15-21-18-12-10-16(2)11-13-18/h5-13,19H,3-4,14-15H2,1-2H3
InChIKeyLKPPHJAXGRKXMD-UHFFFAOYSA-N
MW300.47 g/mol
LogP5.65
Rot. Bonds8

About 1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene

1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene (PubChem CID 135030031) has the molecular formula C19H24OS and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene
PubChem CID135030031
Molecular FormulaC19H24OS
Molecular Weight300.47 g/mol
Exact Mass300.15
IUPAC Name1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene
SMILESCCCCOC(CSc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C19H24OS/c1-3-4-14-20-19(17-8-6-5-7-9-17)15-21-18-12-10-16(2)11-13-18/h5-13,19H,3-4,14-15H2,1-2H3
InChIKeyLKPPHJAXGRKXMD-UHFFFAOYSA-N
XLogP5.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene?
The IUPAC name of 1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene (CID 135030031) is 1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene?
The canonical SMILES for 1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene is CCCCOC(CSc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene?
The InChIKey is LKPPHJAXGRKXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24OS/c1-3-4-14-20-19(17-8-6-5-7-9-17)15-21-18-12-10-16(2)11-13-18/h5-13,19H,3-4,14-15H2,1-2H3.
What are the key properties of 1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene?
1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene has a molecular weight of 300.47 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxy-2-phenylethyl)sulfanyl-4-methylbenzene is sourced from PubChem (CID 135030031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).