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

C11H20Cl2O2S — CID 79447752

IUPAC3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide
SMILESCCCCC(CCl)(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20Cl2O2S/c1-2-3-5-11(8-12,9-13)10-4-6-16(14,15)7-10/h10H,2-9H2,1H3
InChIKeyZGELOXCLHMCKEZ-UHFFFAOYSA-N
MW287.25 g/mol
LogP3.08
Rot. Bonds6

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

3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide (PubChem CID 79447752) has the molecular formula C11H20Cl2O2S and a molecular weight of 287.25 g/mol. Its IUPAC name is 3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide
PubChem CID79447752
Molecular FormulaC11H20Cl2O2S
Molecular Weight287.25 g/mol
Exact Mass286.06
IUPAC Name3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide
SMILESCCCCC(CCl)(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20Cl2O2S/c1-2-3-5-11(8-12,9-13)10-4-6-16(14,15)7-10/h10H,2-9H2,1H3
InChIKeyZGELOXCLHMCKEZ-UHFFFAOYSA-N
XLogP3.08
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-chloro-2-(chloromethyl)-6-methoxyhexan-2-yl]thiolane 1,1-dioxide
CID 113437254
3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide
CID 79448392
3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide
CID 103985286
[3-chloro-2-(chloromethyl)-2-(1,1-dioxothiolan-3-yl)propyl]-trimethylsilane
CID 106324295
3-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]thiolane 1,1-dioxide
CID 83168418
3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79447848
2-(1,1-dioxothiolan-3-yl)-2-methylpentan-1-ol
CID 66025467
N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine
CID 62724450
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
4-(2-methyloctan-2-yl)thiane 1,1-dioxide
CID 130320648
3-[1-chloro-2-(chloromethyl)-3-(furan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79448119

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide (CID 79447752) is 3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide is CCCCC(CCl)(CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide?
The InChIKey is ZGELOXCLHMCKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Cl2O2S/c1-2-3-5-11(8-12,9-13)10-4-6-16(14,15)7-10/h10H,2-9H2,1H3.
What are the key properties of 3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide has a molecular weight of 287.25 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79447752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).