1-tert-butyl-4-prop-2-enylsulfanylbenzene

C13H18S — CID 18993440

IUPAC1-tert-butyl-4-prop-2-enylsulfanylbenzene
SMILESC=CCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H18S/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4/h5-9H,1,10H2,2-4H3
InChIKeyRQQSDLCFFKIUHG-UHFFFAOYSA-N
MW206.35 g/mol
LogP4.26
Rot. Bonds3

About 1-tert-butyl-4-prop-2-enylsulfanylbenzene

1-tert-butyl-4-prop-2-enylsulfanylbenzene (PubChem CID 18993440) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is 1-tert-butyl-4-prop-2-enylsulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-prop-2-enylsulfanylbenzene
PubChem CID18993440
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name1-tert-butyl-4-prop-2-enylsulfanylbenzene
SMILESC=CCSc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C13H18S/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4/h5-9H,1,10H2,2-4H3
InChIKeyRQQSDLCFFKIUHG-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-prop-2-enylsulfanylbenzene?
The IUPAC name of 1-tert-butyl-4-prop-2-enylsulfanylbenzene (CID 18993440) is 1-tert-butyl-4-prop-2-enylsulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-4-prop-2-enylsulfanylbenzene?
The canonical SMILES for 1-tert-butyl-4-prop-2-enylsulfanylbenzene is C=CCSc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-prop-2-enylsulfanylbenzene?
The InChIKey is RQQSDLCFFKIUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-5-10-14-12-8-6-11(7-9-12)13(2,3)4/h5-9H,1,10H2,2-4H3.
What are the key properties of 1-tert-butyl-4-prop-2-enylsulfanylbenzene?
1-tert-butyl-4-prop-2-enylsulfanylbenzene has a molecular weight of 206.35 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-prop-2-enylsulfanylbenzene is sourced from PubChem (CID 18993440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).