1-bromo-4-tert-butylsulfanylbenzene

C10H13BrS — CID 2763985

IUPAC1-bromo-4-tert-butylsulfanylbenzene
SMILESCC(C)(C)Sc1ccc(Br)cc1
InChIInChI=1S/C10H13BrS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
InChIKeyWHWRWEGAKBALHO-UHFFFAOYSA-N
MW245.19 g/mol
LogP4.34
Rot. Bonds1

About 1-bromo-4-tert-butylsulfanylbenzene

1-bromo-4-tert-butylsulfanylbenzene (PubChem CID 2763985) has the molecular formula C10H13BrS and a molecular weight of 245.19 g/mol. Its IUPAC name is 1-bromo-4-tert-butylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-tert-butylsulfanylbenzene
PubChem CID2763985
Molecular FormulaC10H13BrS
Molecular Weight245.19 g/mol
Exact Mass243.99
IUPAC Name1-bromo-4-tert-butylsulfanylbenzene
SMILESCC(C)(C)Sc1ccc(Br)cc1
InChIInChI=1S/C10H13BrS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3
InChIKeyWHWRWEGAKBALHO-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.19
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-bromo-4-tert-butylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butylsulfanylbenzene?
The IUPAC name of 1-bromo-4-tert-butylsulfanylbenzene (CID 2763985) is 1-bromo-4-tert-butylsulfanylbenzene.
What is the SMILES notation for 1-bromo-4-tert-butylsulfanylbenzene?
The canonical SMILES for 1-bromo-4-tert-butylsulfanylbenzene is CC(C)(C)Sc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-tert-butylsulfanylbenzene?
The InChIKey is WHWRWEGAKBALHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3.
What are the key properties of 1-bromo-4-tert-butylsulfanylbenzene?
1-bromo-4-tert-butylsulfanylbenzene has a molecular weight of 245.19 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butylsulfanylbenzene is sourced from PubChem (CID 2763985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).