3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide

C11H20Cl2O4S2 — CID 79448392

IUPAC3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide
SMILESCCS(=O)(=O)CCC(CCl)(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20Cl2O4S2/c1-2-18(14,15)6-4-11(8-12,9-13)10-3-5-19(16,17)7-10/h10H,2-9H2,1H3
InChIKeyAQSXVVGNCUFCRK-UHFFFAOYSA-N
MW351.32 g/mol
LogP1.71
Rot. Bonds7

About 3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide

3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide (PubChem CID 79448392) has the molecular formula C11H20Cl2O4S2 and a molecular weight of 351.32 g/mol. Its IUPAC name is 3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide
PubChem CID79448392
Molecular FormulaC11H20Cl2O4S2
Molecular Weight351.32 g/mol
Exact Mass350.02
IUPAC Name3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide
SMILESCCS(=O)(=O)CCC(CCl)(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20Cl2O4S2/c1-2-18(14,15)6-4-11(8-12,9-13)10-3-5-19(16,17)7-10/h10H,2-9H2,1H3
InChIKeyAQSXVVGNCUFCRK-UHFFFAOYSA-N
XLogP1.71
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 79447752
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CID 106324295
3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide
CID 113437254
3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide
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3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79447848
N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine
CID 62724450
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3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
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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
3-[1-bromo-2-(bromomethyl)-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]thiolane 1,1-dioxide
CID 112592545

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide (CID 79448392) is 3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide is CCS(=O)(=O)CCC(CCl)(CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide?
The InChIKey is AQSXVVGNCUFCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Cl2O4S2/c1-2-18(14,15)6-4-11(8-12,9-13)10-3-5-19(16,17)7-10/h10H,2-9H2,1H3.
What are the key properties of 3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide has a molecular weight of 351.32 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79448392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).