3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide

C14H16Cl2F2O2S — CID 79446030

IUPAC3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CCl)(CCl)Cc2cc(F)ccc2F)C1
InChIInChI=1S/C14H16Cl2F2O2S/c15-8-14(9-16,11-3-4-21(19,20)7-11)6-10-5-12(17)1-2-13(10)18/h1-2,5,11H,3-4,6-9H2
InChIKeyFTAKRTWNIBMPEC-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.41
Rot. Bonds5

About 3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide

3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79446030) has the molecular formula C14H16Cl2F2O2S and a molecular weight of 357.25 g/mol. Its IUPAC name is 3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79446030
Molecular FormulaC14H16Cl2F2O2S
Molecular Weight357.25 g/mol
Exact Mass356.02
IUPAC Name3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(CCl)(CCl)Cc2cc(F)ccc2F)C1
InChIInChI=1S/C14H16Cl2F2O2S/c15-8-14(9-16,11-3-4-21(19,20)7-11)6-10-5-12(17)1-2-13(10)18/h1-2,5,11H,3-4,6-9H2
InChIKeyFTAKRTWNIBMPEC-UHFFFAOYSA-N
XLogP3.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide (CID 79446030) is 3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(CCl)(CCl)Cc2cc(F)ccc2F)C1.
What is the InChIKey of 3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is FTAKRTWNIBMPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2F2O2S/c15-8-14(9-16,11-3-4-21(19,20)7-11)6-10-5-12(17)1-2-13(10)18/h1-2,5,11H,3-4,6-9H2.
What are the key properties of 3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-2-(chloromethyl)-3-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 357.25 g/mol, XLogP of 3.41, 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-(2,5-difluorophenyl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79446030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).