3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane

C10H21BrOS — CID 64998960

IUPAC3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane
SMILESCCC(CC)(CBr)CSCCOC
InChIInChI=1S/C10H21BrOS/c1-4-10(5-2,8-11)9-13-7-6-12-3/h4-9H2,1-3H3
InChIKeyCUJPIWCWTCMUFY-UHFFFAOYSA-N
MW269.25 g/mol
LogP3.57
Rot. Bonds8

About 3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane

3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane (PubChem CID 64998960) has the molecular formula C10H21BrOS and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane
PubChem CID64998960
Molecular FormulaC10H21BrOS
Molecular Weight269.25 g/mol
Exact Mass268.05
IUPAC Name3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane
SMILESCCC(CC)(CBr)CSCCOC
InChIInChI=1S/C10H21BrOS/c1-4-10(5-2,8-11)9-13-7-6-12-3/h4-9H2,1-3H3
InChIKeyCUJPIWCWTCMUFY-UHFFFAOYSA-N
XLogP3.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane?
The IUPAC name of 3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane (CID 64998960) is 3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane.
What is the SMILES notation for 3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane?
The canonical SMILES for 3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane is CCC(CC)(CBr)CSCCOC.
What is the InChIKey of 3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane?
The InChIKey is CUJPIWCWTCMUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrOS/c1-4-10(5-2,8-11)9-13-7-6-12-3/h4-9H2,1-3H3.
What are the key properties of 3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane?
3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane has a molecular weight of 269.25 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(2-methoxyethylsulfanylmethyl)pentane is sourced from PubChem (CID 64998960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).