1-bromo-4-propan-2-ylsulfanylbenzene

C9H11BrS — CID 12521240

IUPAC1-bromo-4-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1ccc(Br)cc1
InChIInChI=1S/C9H11BrS/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,1-2H3
InChIKeyGXLZTSMJUOOUDW-UHFFFAOYSA-N
MW231.16 g/mol
LogP3.95
Rot. Bonds2

About 1-bromo-4-propan-2-ylsulfanylbenzene

1-bromo-4-propan-2-ylsulfanylbenzene (PubChem CID 12521240) has the molecular formula C9H11BrS and a molecular weight of 231.16 g/mol. Its IUPAC name is 1-bromo-4-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-propan-2-ylsulfanylbenzene
PubChem CID12521240
Molecular FormulaC9H11BrS
Molecular Weight231.16 g/mol
Exact Mass229.98
IUPAC Name1-bromo-4-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1ccc(Br)cc1
InChIInChI=1S/C9H11BrS/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,1-2H3
InChIKeyGXLZTSMJUOOUDW-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.16
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propan-2-ylsulfanylbenzene?
The IUPAC name of 1-bromo-4-propan-2-ylsulfanylbenzene (CID 12521240) is 1-bromo-4-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 1-bromo-4-propan-2-ylsulfanylbenzene?
The canonical SMILES for 1-bromo-4-propan-2-ylsulfanylbenzene is CC(C)Sc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-propan-2-ylsulfanylbenzene?
The InChIKey is GXLZTSMJUOOUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrS/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,1-2H3.
What are the key properties of 1-bromo-4-propan-2-ylsulfanylbenzene?
1-bromo-4-propan-2-ylsulfanylbenzene has a molecular weight of 231.16 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 12521240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).