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

C15H19Cl3O2S — CID 106870767

IUPAC3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESCc1ccc(CC(CCl)(CCl)C2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C15H19Cl3O2S/c1-11-2-3-12(14(18)6-11)7-15(9-16,10-17)13-4-5-21(19,20)8-13/h2-3,6,13H,4-5,7-10H2,1H3
InChIKeySZYFXQYPOUOMBA-UHFFFAOYSA-N
MW369.74 g/mol
LogP4.09
Rot. Bonds5

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

3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 106870767) has the molecular formula C15H19Cl3O2S and a molecular weight of 369.74 g/mol. Its IUPAC name is 3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID106870767
Molecular FormulaC15H19Cl3O2S
Molecular Weight369.74 g/mol
Exact Mass368.02
IUPAC Name3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESCc1ccc(CC(CCl)(CCl)C2CCS(=O)(=O)C2)c(Cl)c1
InChIInChI=1S/C15H19Cl3O2S/c1-11-2-3-12(14(18)6-11)7-15(9-16,10-17)13-4-5-21(19,20)8-13/h2-3,6,13H,4-5,7-10H2,1H3
InChIKeySZYFXQYPOUOMBA-UHFFFAOYSA-N
XLogP4.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.74
LogP ≤ 54.09
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-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446033
2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79443734
3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446030
3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
CID 115984641
3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453868
2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)ethanamine
CID 106867239
3-[1-chloro-2-(chloromethyl)-3-(furan-2-yl)propan-2-yl]thiolane 1,1-dioxide
CID 79448119
3-[1-chloro-2-(chloromethyl)-3-thiophen-2-ylpropan-2-yl]thiolane 1,1-dioxide
CID 79447281
3-[1-chloro-2-(chloromethyl)-3-(furan-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 83183035
3-[1,3-dichloro-2-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453651
3-[1-bromo-2-(bromomethyl)-3-(3-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453869
1-(3-bromo-2-cyclopropyl-2-methylpropyl)-2-chloro-4-methylbenzene
CID 106870728

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide (CID 106870767) is 3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide is Cc1ccc(CC(CCl)(CCl)C2CCS(=O)(=O)C2)c(Cl)c1.
What is the InChIKey of 3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is SZYFXQYPOUOMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl3O2S/c1-11-2-3-12(14(18)6-11)7-15(9-16,10-17)13-4-5-21(19,20)8-13/h2-3,6,13H,4-5,7-10H2,1H3.
What are the key properties of 3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 369.74 g/mol, XLogP of 4.09, 5 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)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 106870767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).