4-[2-(bromomethyl)butylsulfanyl]oxane

C10H19BrOS — CID 65000210

IUPAC4-[2-(bromomethyl)butylsulfanyl]oxane
SMILESCCC(CBr)CSC1CCOCC1
InChIInChI=1S/C10H19BrOS/c1-2-9(7-11)8-13-10-3-5-12-6-4-10/h9-10H,2-8H2,1H3
InChIKeyVRSAEAIKJMDMSU-UHFFFAOYSA-N
MW267.23 g/mol
LogP3.32
Rot. Bonds5

About 4-[2-(bromomethyl)butylsulfanyl]oxane

4-[2-(bromomethyl)butylsulfanyl]oxane (PubChem CID 65000210) has the molecular formula C10H19BrOS and a molecular weight of 267.23 g/mol. Its IUPAC name is 4-[2-(bromomethyl)butylsulfanyl]oxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)butylsulfanyl]oxane
PubChem CID65000210
Molecular FormulaC10H19BrOS
Molecular Weight267.23 g/mol
Exact Mass266.03
IUPAC Name4-[2-(bromomethyl)butylsulfanyl]oxane
SMILESCCC(CBr)CSC1CCOCC1
InChIInChI=1S/C10H19BrOS/c1-2-9(7-11)8-13-10-3-5-12-6-4-10/h9-10H,2-8H2,1H3
InChIKeyVRSAEAIKJMDMSU-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(bromomethyl)butylsulfanyl]oxane 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-(bromomethyl)butylsulfanylcyclopentane
CID 65000270
4-(2,2-dimethoxyethylsulfanyl)oxane
CID 66222578
2-(methylamino)-3-(oxan-4-ylsulfanyl)propanenitrile
CID 62989257
1-cyclohexyl-N-methyl-2-(oxan-4-ylsulfanyl)ethanamine
CID 104755747
1-(oxan-4-ylsulfanyl)-3-propan-2-yloxypropan-2-ol
CID 63987628
3-amino-4-(oxan-4-ylsulfanyl)butan-1-ol
CID 64899880
2-methyl-3-(oxan-4-ylsulfanyl)propanimidamide
CID 62996983
3-[2-(bromomethyl)butoxymethyl]oxolane
CID 64995288
4-(3,3-diethoxypropylsulfanyl)oxane
CID 63630320
N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfanyl)ethanamine
CID 64626571
N'-hydroxy-2-(oxan-4-ylsulfanyl)butanimidamide
CID 76980179
2-[2-(bromomethyl)butyl]-5-methyloxolane
CID 103142666

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)butylsulfanyl]oxane?
The IUPAC name of 4-[2-(bromomethyl)butylsulfanyl]oxane (CID 65000210) is 4-[2-(bromomethyl)butylsulfanyl]oxane.
What is the SMILES notation for 4-[2-(bromomethyl)butylsulfanyl]oxane?
The canonical SMILES for 4-[2-(bromomethyl)butylsulfanyl]oxane is CCC(CBr)CSC1CCOCC1.
What is the InChIKey of 4-[2-(bromomethyl)butylsulfanyl]oxane?
The InChIKey is VRSAEAIKJMDMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrOS/c1-2-9(7-11)8-13-10-3-5-12-6-4-10/h9-10H,2-8H2,1H3.
What are the key properties of 4-[2-(bromomethyl)butylsulfanyl]oxane?
4-[2-(bromomethyl)butylsulfanyl]oxane has a molecular weight of 267.23 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)butylsulfanyl]oxane is sourced from PubChem (CID 65000210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).