1-tert-butyl-4-ethylsulfanylbenzene

C12H18S — CID 13076836

IUPAC1-tert-butyl-4-ethylsulfanylbenzene
SMILESCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H18S/c1-5-13-11-8-6-10(7-9-11)12(2,3)4/h6-9H,5H2,1-4H3
InChIKeyKJZPEMCAEKLCFX-UHFFFAOYSA-N
MW194.34 g/mol
LogP4.10
Rot. Bonds2

About 1-tert-butyl-4-ethylsulfanylbenzene

1-tert-butyl-4-ethylsulfanylbenzene (PubChem CID 13076836) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 1-tert-butyl-4-ethylsulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-ethylsulfanylbenzene
PubChem CID13076836
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name1-tert-butyl-4-ethylsulfanylbenzene
SMILESCCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H18S/c1-5-13-11-8-6-10(7-9-11)12(2,3)4/h6-9H,5H2,1-4H3
InChIKeyKJZPEMCAEKLCFX-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 54.10
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-ethylsulfanylbenzene?
The IUPAC name of 1-tert-butyl-4-ethylsulfanylbenzene (CID 13076836) is 1-tert-butyl-4-ethylsulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-4-ethylsulfanylbenzene?
The canonical SMILES for 1-tert-butyl-4-ethylsulfanylbenzene is CCSc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-ethylsulfanylbenzene?
The InChIKey is KJZPEMCAEKLCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-5-13-11-8-6-10(7-9-11)12(2,3)4/h6-9H,5H2,1-4H3.
What are the key properties of 1-tert-butyl-4-ethylsulfanylbenzene?
1-tert-butyl-4-ethylsulfanylbenzene has a molecular weight of 194.34 g/mol, XLogP of 4.10, 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-ethylsulfanylbenzene is sourced from PubChem (CID 13076836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).