1-bromo-4-pentylsulfanylbenzene

C11H15BrS — CID 12521242

IUPAC1-bromo-4-pentylsulfanylbenzene
SMILESCCCCCSc1ccc(Br)cc1
InChIInChI=1S/C11H15BrS/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8H,2-4,9H2,1H3
InChIKeyRUVIDSKMOUKFIY-UHFFFAOYSA-N
MW259.21 g/mol
LogP4.73
Rot. Bonds5

About 1-bromo-4-pentylsulfanylbenzene

1-bromo-4-pentylsulfanylbenzene (PubChem CID 12521242) has the molecular formula C11H15BrS and a molecular weight of 259.21 g/mol. Its IUPAC name is 1-bromo-4-pentylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-pentylsulfanylbenzene
PubChem CID12521242
Molecular FormulaC11H15BrS
Molecular Weight259.21 g/mol
Exact Mass258.01
IUPAC Name1-bromo-4-pentylsulfanylbenzene
SMILESCCCCCSc1ccc(Br)cc1
InChIInChI=1S/C11H15BrS/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8H,2-4,9H2,1H3
InChIKeyRUVIDSKMOUKFIY-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromophenylthioacetate
CID 34163
Bis(4-bromophenyl) sulphide
CID 76929
1-Bromo-4-(methylsulphonyl)benzene
CID 77014
4-Bromothioanisole
CID 66037
Allyl 4-bromophenyl sulfide
CID 232026
2-Bromothioanisole
CID 88166
2-(3-Bromophenylthio)-N,N-dimethylethanamine
CID 46233484
2-(2-Bromophenylthio)-N,N-dimethylethanamine
CID 46233353
1-Bromo-4-phenylsulfanylbenzene
CID 312025
2-((4-Bromophenyl)thio)ethanol
CID 203586
1-(Benzenesulfinyl)-4-bromobenzene
CID 212855
1,1'-Sulfinylbis(4-bromobenzene)
CID 120565

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-pentylsulfanylbenzene?
The IUPAC name of 1-bromo-4-pentylsulfanylbenzene (CID 12521242) is 1-bromo-4-pentylsulfanylbenzene.
What is the SMILES notation for 1-bromo-4-pentylsulfanylbenzene?
The canonical SMILES for 1-bromo-4-pentylsulfanylbenzene is CCCCCSc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-pentylsulfanylbenzene?
The InChIKey is RUVIDSKMOUKFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrS/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5-8H,2-4,9H2,1H3.
What are the key properties of 1-bromo-4-pentylsulfanylbenzene?
1-bromo-4-pentylsulfanylbenzene has a molecular weight of 259.21 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-pentylsulfanylbenzene is sourced from PubChem (CID 12521242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).