1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene

C13H19BrS — CID 65011116

IUPAC1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene
SMILESCCCC(CBr)CSc1ccccc1C
InChIInChI=1S/C13H19BrS/c1-3-6-12(9-14)10-15-13-8-5-4-7-11(13)2/h4-5,7-8,12H,3,6,9-10H2,1-2H3
InChIKeyJRTLBKJCUCPTRM-UHFFFAOYSA-N
MW287.27 g/mol
LogP4.90
Rot. Bonds6

About 1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene

1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene (PubChem CID 65011116) has the molecular formula C13H19BrS and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene
PubChem CID65011116
Molecular FormulaC13H19BrS
Molecular Weight287.27 g/mol
Exact Mass286.04
IUPAC Name1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene
SMILESCCCC(CBr)CSc1ccccc1C
InChIInChI=1S/C13H19BrS/c1-3-6-12(9-14)10-15-13-8-5-4-7-11(13)2/h4-5,7-8,12H,3,6,9-10H2,1-2H3
InChIKeyJRTLBKJCUCPTRM-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene (CID 65011116) is 1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene is CCCC(CBr)CSc1ccccc1C.
What is the InChIKey of 1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene?
The InChIKey is JRTLBKJCUCPTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrS/c1-3-6-12(9-14)10-15-13-8-5-4-7-11(13)2/h4-5,7-8,12H,3,6,9-10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene?
1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene has a molecular weight of 287.27 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pentylsulfanyl]-2-methylbenzene is sourced from PubChem (CID 65011116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).