3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide

C14H16Cl3FO2S — CID 115984641

IUPAC3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CCl)(CCl)Cc2cccc(F)c2Cl)C1
InChIInChI=1S/C14H16Cl3FO2S/c15-8-14(9-16,11-4-5-21(19,20)7-11)6-10-2-1-3-12(18)13(10)17/h1-3,11H,4-9H2
InChIKeyORUATIPCPRDJOT-UHFFFAOYSA-N
MW373.70 g/mol
LogP3.92
Rot. Bonds5

About 3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide

3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide (PubChem CID 115984641) has the molecular formula C14H16Cl3FO2S and a molecular weight of 373.70 g/mol. Its IUPAC name is 3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
PubChem CID115984641
Molecular FormulaC14H16Cl3FO2S
Molecular Weight373.70 g/mol
Exact Mass371.99
IUPAC Name3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CCl)(CCl)Cc2cccc(F)c2Cl)C1
InChIInChI=1S/C14H16Cl3FO2S/c15-8-14(9-16,11-4-5-21(19,20)7-11)6-10-2-1-3-12(18)13(10)17/h1-3,11H,4-9H2
InChIKeyORUATIPCPRDJOT-UHFFFAOYSA-N
XLogP3.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.70
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-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)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446030
3-[1-(4-bromo-2-fluorophenyl)-3-chloro-2-(chloromethyl)propan-2-yl]thiolane 1,1-dioxide
CID 79446033
2-[(3-chloro-2-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 102863916
3-[1-chloro-2-(chloromethyl)-3-(2-chloro-4-methylphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 106870767
3-[1-bromo-2-(bromomethyl)-3-(2-chlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79453868
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
N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 112651888
3-[1-bromo-2-(bromomethyl)-3-(2,6-dichlorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 79445325
3-[1-chloro-2-(chloromethyl)-3-(furan-3-yl)propan-2-yl]thiolane 1,1-dioxide
CID 83183035
2-[(2-chloro-4-fluorophenyl)methyl]-2-(1,1-dioxothiolan-3-yl)propane-1,3-diol
CID 79443734
1-(2-chloro-3-fluorophenyl)-2-cyclopropylpropan-2-ol
CID 112652956

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide (CID 115984641) is 3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CCl)(CCl)Cc2cccc(F)c2Cl)C1.
What is the InChIKey of 3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is ORUATIPCPRDJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3FO2S/c15-8-14(9-16,11-4-5-21(19,20)7-11)6-10-2-1-3-12(18)13(10)17/h1-3,11H,4-9H2.
What are the key properties of 3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide?
3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 373.70 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dichloro-2-[(2-chloro-3-fluorophenyl)methyl]propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 115984641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).