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

C9H16Cl2O3S — CID 103985286

IUPAC3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide
SMILESCOCC(CCl)(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16Cl2O3S/c1-14-7-9(5-10,6-11)8-2-3-15(12,13)4-8/h8H,2-7H2,1H3
InChIKeyJTUOWXNJTYWRAL-UHFFFAOYSA-N
MW275.20 g/mol
LogP1.53
Rot. Bonds5

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

3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide (PubChem CID 103985286) has the molecular formula C9H16Cl2O3S and a molecular weight of 275.20 g/mol. Its IUPAC name is 3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide
PubChem CID103985286
Molecular FormulaC9H16Cl2O3S
Molecular Weight275.20 g/mol
Exact Mass274.02
IUPAC Name3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide
SMILESCOCC(CCl)(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16Cl2O3S/c1-14-7-9(5-10,6-11)8-2-3-15(12,13)4-8/h8H,2-7H2,1H3
InChIKeyJTUOWXNJTYWRAL-UHFFFAOYSA-N
XLogP1.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 113437254
[3-chloro-2-(chloromethyl)-2-(1,1-dioxothiolan-3-yl)propyl]-trimethylsilane
CID 106324295
3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide
CID 79447752
3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide
CID 79448392
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CID 79447848
3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446030
3-[1-chloro-2-(chloromethyl)-3-(2-methyltetrazol-5-yl)propan-2-yl]thiolane 1,1-dioxide
CID 107058447
2-(1,1-dioxothiolan-3-yl)-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
CID 103185078
3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 106870767
3-[1-chloro-2-(chloromethyl)-3-(furan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79448119
3-[1-chloro-2-(chloromethyl)-3-(furan-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 83183035
3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide
CID 79447281

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide (CID 103985286) is 3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide is COCC(CCl)(CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide?
The InChIKey is JTUOWXNJTYWRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2O3S/c1-14-7-9(5-10,6-11)8-2-3-15(12,13)4-8/h8H,2-7H2,1H3.
What are the key properties of 3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide has a molecular weight of 275.20 g/mol, XLogP of 1.53, 5 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)-3-methoxypropan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 103985286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).