1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene

C14H19BrS — CID 10494360

IUPAC1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene
SMILESC=C(C)CSc1c(Br)cccc1C(C)(C)C
InChIInChI=1S/C14H19BrS/c1-10(2)9-16-13-11(14(3,4)5)7-6-8-12(13)15/h6-8H,1,9H2,2-5H3
InChIKeyNXNJNUAKUSGDNH-UHFFFAOYSA-N
MW299.28 g/mol
LogP5.41
Rot. Bonds3

About 1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene

1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene (PubChem CID 10494360) has the molecular formula C14H19BrS and a molecular weight of 299.28 g/mol. Its IUPAC name is 1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene.

Molecular Properties

Compound Name1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene
PubChem CID10494360
Molecular FormulaC14H19BrS
Molecular Weight299.28 g/mol
Exact Mass298.04
IUPAC Name1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene
SMILESC=C(C)CSc1c(Br)cccc1C(C)(C)C
InChIInChI=1S/C14H19BrS/c1-10(2)9-16-13-11(14(3,4)5)7-6-8-12(13)15/h6-8H,1,9H2,2-5H3
InChIKeyNXNJNUAKUSGDNH-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.28
LogP ≤ 55.41
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-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene?
The IUPAC name of 1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene (CID 10494360) is 1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene.
What is the SMILES notation for 1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene?
The canonical SMILES for 1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene is C=C(C)CSc1c(Br)cccc1C(C)(C)C.
What is the InChIKey of 1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene?
The InChIKey is NXNJNUAKUSGDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrS/c1-10(2)9-16-13-11(14(3,4)5)7-6-8-12(13)15/h6-8H,1,9H2,2-5H3.
What are the key properties of 1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene?
1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene has a molecular weight of 299.28 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-tert-butyl-2-(2-methylprop-2-enylsulfanyl)benzene is sourced from PubChem (CID 10494360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).