3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane

C10H21BrO2S2 — CID 64999067

IUPAC3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane
SMILESCCC(CC)(CBr)CSCCS(C)(=O)=O
InChIInChI=1S/C10H21BrO2S2/c1-4-10(5-2,8-11)9-14-6-7-15(3,12)13/h4-9H2,1-3H3
InChIKeyFRNQQPPWHBFWDE-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.97
Rot. Bonds8

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

3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane (PubChem CID 64999067) has the molecular formula C10H21BrO2S2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane.

Molecular Properties

Compound Name3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane
PubChem CID64999067
Molecular FormulaC10H21BrO2S2
Molecular Weight317.31 g/mol
Exact Mass316.02
IUPAC Name3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane
SMILESCCC(CC)(CBr)CSCCS(C)(=O)=O
InChIInChI=1S/C10H21BrO2S2/c1-4-10(5-2,8-11)9-14-6-7-15(3,12)13/h4-9H2,1-3H3
InChIKeyFRNQQPPWHBFWDE-UHFFFAOYSA-N
XLogP2.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanamide
CID 63658336
3,3-bis(chloromethyl)-1-methylsulfonylpentane
CID 79447234
2-(ethylamino)-2-methyl-3-(2-methylsulfonylethylsulfanyl)propanenitrile
CID 63659246
3,3-dimethyl-1-(2-methylsulfonylethylsulfanyl)butan-2-amine
CID 64610655
1-bromo-3-(2-methylsulfonylethylsulfanyl)propan-2-ol
CID 112561069
3,3-bis(bromomethyl)-1-propylsulfonylpentane
CID 106734917
N-ethyl-2-(2-methylsulfonylethylsulfanyl)ethanamine
CID 63658880
N,2,2-triethyl-4-methylsulfonylbutan-1-amine
CID 62723454
3-(2-methylsulfonylethylsulfanyl)prop-1-yne
CID 63658323
2-(2-methylsulfonylethylsulfanyl)acetonitrile
CID 63658665
3-ethyl-1-methylsulfonylpentan-3-amine
CID 62621091
1-(2-methylsulfonylethylsulfanyl)pentan-2-one
CID 63660108

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane?
The IUPAC name of 3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane (CID 64999067) is 3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane.
What is the SMILES notation for 3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane?
The canonical SMILES for 3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane is CCC(CC)(CBr)CSCCS(C)(=O)=O.
What is the InChIKey of 3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane?
The InChIKey is FRNQQPPWHBFWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrO2S2/c1-4-10(5-2,8-11)9-14-6-7-15(3,12)13/h4-9H2,1-3H3.
What are the key properties of 3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane?
3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane has a molecular weight of 317.31 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-3-(2-methylsulfonylethylsulfanylmethyl)pentane is sourced from PubChem (CID 64999067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).