1-benzylsulfanyl-4-tert-butylbenzene

C17H20S — CID 54453374

IUPAC1-benzylsulfanyl-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C17H20S/c1-17(2,3)15-9-11-16(12-10-15)18-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyVYSHDKCRCGTKRZ-UHFFFAOYSA-N
MW256.41 g/mol
LogP5.28
Rot. Bonds3

About 1-benzylsulfanyl-4-tert-butylbenzene

1-benzylsulfanyl-4-tert-butylbenzene (PubChem CID 54453374) has the molecular formula C17H20S and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-benzylsulfanyl-4-tert-butylbenzene.

Molecular Properties

Compound Name1-benzylsulfanyl-4-tert-butylbenzene
PubChem CID54453374
Molecular FormulaC17H20S
Molecular Weight256.41 g/mol
Exact Mass256.13
IUPAC Name1-benzylsulfanyl-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C17H20S/c1-17(2,3)15-9-11-16(12-10-15)18-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChIKeyVYSHDKCRCGTKRZ-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.41
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-4-tert-butylbenzene?
The IUPAC name of 1-benzylsulfanyl-4-tert-butylbenzene (CID 54453374) is 1-benzylsulfanyl-4-tert-butylbenzene.
What is the SMILES notation for 1-benzylsulfanyl-4-tert-butylbenzene?
The canonical SMILES for 1-benzylsulfanyl-4-tert-butylbenzene is CC(C)(C)c1ccc(SCc2ccccc2)cc1.
What is the InChIKey of 1-benzylsulfanyl-4-tert-butylbenzene?
The InChIKey is VYSHDKCRCGTKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20S/c1-17(2,3)15-9-11-16(12-10-15)18-13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3.
What are the key properties of 1-benzylsulfanyl-4-tert-butylbenzene?
1-benzylsulfanyl-4-tert-butylbenzene has a molecular weight of 256.41 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-4-tert-butylbenzene is sourced from PubChem (CID 54453374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).