[2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane

C12H23BrS — CID 64999013

IUPAC[2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane
SMILESCCC(CC)(CBr)CSC1CCCC1
InChIInChI=1S/C12H23BrS/c1-3-12(4-2,9-13)10-14-11-7-5-6-8-11/h11H,3-10H2,1-2H3
InChIKeyACSBSDYWVQLTRS-UHFFFAOYSA-N
MW279.29 g/mol
LogP4.86
Rot. Bonds6

About [2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane

[2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane (PubChem CID 64999013) has the molecular formula C12H23BrS and a molecular weight of 279.29 g/mol. Its IUPAC name is [2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane.

Molecular Properties

Compound Name[2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane
PubChem CID64999013
Molecular FormulaC12H23BrS
Molecular Weight279.29 g/mol
Exact Mass278.07
IUPAC Name[2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane
SMILESCCC(CC)(CBr)CSC1CCCC1
InChIInChI=1S/C12H23BrS/c1-3-12(4-2,9-13)10-14-11-7-5-6-8-11/h11H,3-10H2,1-2H3
InChIKeyACSBSDYWVQLTRS-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethylsulfanylcyclopentane
CID 130682708
ethylsulfanylcycloheptane
CID 67666697
[2-(bromomethyl)-2-ethylbutoxy]cycloheptane
CID 64998528
ethylsulfanylcyclohexane;hydrate
CID 154657680
propylsulfanylcyclopentane
CID 534899
3-cyclopentylsulfanyl-2,2-dimethylpropanenitrile
CID 164656154
2-(bromomethyl)butylsulfanylcyclopentane
CID 65000270
1-(3-bromo-2,2-dimethylpropyl)sulfanyl-3-methylcyclohexane
CID 65000897
1-[2-(bromomethyl)-2-ethylbutyl]-2-methylazepane
CID 65003407
N-[2-(bromomethyl)-2-ethylbutyl]cycloheptanecarboxamide
CID 106255395
1-[2-(bromomethyl)-2-ethylbutyl]-4-piperidin-1-ylpiperidine
CID 65003379
butylsulfanylcycloheptane
CID 14970942

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane?
The IUPAC name of [2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane (CID 64999013) is [2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane.
What is the SMILES notation for [2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane?
The canonical SMILES for [2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane is CCC(CC)(CBr)CSC1CCCC1.
What is the InChIKey of [2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane?
The InChIKey is ACSBSDYWVQLTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrS/c1-3-12(4-2,9-13)10-14-11-7-5-6-8-11/h11H,3-10H2,1-2H3.
What are the key properties of [2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane?
[2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane has a molecular weight of 279.29 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-2-ethylbutyl]sulfanylcyclopentane is sourced from PubChem (CID 64999013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).