1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene

C12H17BrOS — CID 78790399

IUPAC1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene
SMILESCC(C)OCCSCc1ccc(Br)cc1
InChIInChI=1S/C12H17BrOS/c1-10(2)14-7-8-15-9-11-3-5-12(13)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKeyJXIOOSQCFRPVSP-UHFFFAOYSA-N
MW289.24 g/mol
LogP4.11
Rot. Bonds6

About 1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene

1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene (PubChem CID 78790399) has the molecular formula C12H17BrOS and a molecular weight of 289.24 g/mol. Its IUPAC name is 1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene
PubChem CID78790399
Molecular FormulaC12H17BrOS
Molecular Weight289.24 g/mol
Exact Mass288.02
IUPAC Name1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene
SMILESCC(C)OCCSCc1ccc(Br)cc1
InChIInChI=1S/C12H17BrOS/c1-10(2)14-7-8-15-9-11-3-5-12(13)6-4-11/h3-6,10H,7-9H2,1-2H3
InChIKeyJXIOOSQCFRPVSP-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene?
The IUPAC name of 1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene (CID 78790399) is 1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene?
The canonical SMILES for 1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene is CC(C)OCCSCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene?
The InChIKey is JXIOOSQCFRPVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrOS/c1-10(2)14-7-8-15-9-11-3-5-12(13)6-4-11/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene?
1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene has a molecular weight of 289.24 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-propan-2-yloxyethylsulfanylmethyl)benzene is sourced from PubChem (CID 78790399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).