3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide

C12H22Cl2O3S — CID 113437254

IUPAC3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide
SMILESCOCCCCC(CCl)(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22Cl2O3S/c1-17-6-3-2-5-12(9-13,10-14)11-4-7-18(15,16)8-11/h11H,2-10H2,1H3
InChIKeyWKTNLMXATACDBE-UHFFFAOYSA-N
MW317.28 g/mol
LogP2.70
Rot. Bonds8

About 3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide

3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide (PubChem CID 113437254) has the molecular formula C12H22Cl2O3S and a molecular weight of 317.28 g/mol. Its IUPAC name is 3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide
PubChem CID113437254
Molecular FormulaC12H22Cl2O3S
Molecular Weight317.28 g/mol
Exact Mass316.07
IUPAC Name3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide
SMILESCOCCCCC(CCl)(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22Cl2O3S/c1-17-6-3-2-5-12(9-13,10-14)11-4-7-18(15,16)8-11/h11H,2-10H2,1H3
InChIKeyWKTNLMXATACDBE-UHFFFAOYSA-N
XLogP2.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.28
LogP ≤ 52.70
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-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide 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

3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide
CID 79447752
3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide
CID 103985286
2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
CID 103185078
3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide
CID 79448392
[3-chloro-2-(chloromethyl)-2-(1,1-dioxothiolan-3-yl)propyl]-trimethylsilane
CID 106324295
[(3S)-1,1-dioxothiolan-3-yl]-(3-methoxypropyl)azanium
CID 7128966
3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
CID 112592545
3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide
CID 83168418
[1-bromo-2-(bromomethyl)-6-methoxyhexan-2-yl]cyclopentane
CID 104650812
4-(10-methoxydecoxy)thiane 1,1-dioxide
CID 164916307
3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
CID 107058447
3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 106870767

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide (CID 113437254) is 3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide is COCCCCC(CCl)(CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide?
The InChIKey is WKTNLMXATACDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl2O3S/c1-17-6-3-2-5-12(9-13,10-14)11-4-7-18(15,16)8-11/h11H,2-10H2,1H3.
What are the key properties of 3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide has a molecular weight of 317.28 g/mol, XLogP of 2.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 113437254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).