1-tert-butyl-4-phenylsulfanylbenzene

C16H18S — CID 11413822

IUPAC1-tert-butyl-4-phenylsulfanylbenzene
SMILESCC(C)(C)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C16H18S/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyKGRAEJDVHXHGSQ-UHFFFAOYSA-N
MW242.39 g/mol
LogP5.14
Rot. Bonds2

About 1-tert-butyl-4-phenylsulfanylbenzene

1-tert-butyl-4-phenylsulfanylbenzene (PubChem CID 11413822) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-tert-butyl-4-phenylsulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-phenylsulfanylbenzene
PubChem CID11413822
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name1-tert-butyl-4-phenylsulfanylbenzene
SMILESCC(C)(C)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C16H18S/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyKGRAEJDVHXHGSQ-UHFFFAOYSA-N
XLogP5.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.39
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-phenylsulfanylbenzene?
The IUPAC name of 1-tert-butyl-4-phenylsulfanylbenzene (CID 11413822) is 1-tert-butyl-4-phenylsulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-4-phenylsulfanylbenzene?
The canonical SMILES for 1-tert-butyl-4-phenylsulfanylbenzene is CC(C)(C)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 1-tert-butyl-4-phenylsulfanylbenzene?
The InChIKey is KGRAEJDVHXHGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of 1-tert-butyl-4-phenylsulfanylbenzene?
1-tert-butyl-4-phenylsulfanylbenzene has a molecular weight of 242.39 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-phenylsulfanylbenzene is sourced from PubChem (CID 11413822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).