3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane

C11H11ClF2S — CID 83191354

IUPAC3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane
SMILESFc1ccc(CC2CSCC2Cl)c(F)c1
InChIInChI=1S/C11H11ClF2S/c12-10-6-15-5-8(10)3-7-1-2-9(13)4-11(7)14/h1-2,4,8,10H,3,5-6H2
InChIKeyZJKGVYHJOGOZTH-UHFFFAOYSA-N
MW248.72 g/mol
LogP3.48
Rot. Bonds2

About 3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane

3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane (PubChem CID 83191354) has the molecular formula C11H11ClF2S and a molecular weight of 248.72 g/mol. Its IUPAC name is 3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane.

Molecular Properties

Compound Name3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane
PubChem CID83191354
Molecular FormulaC11H11ClF2S
Molecular Weight248.72 g/mol
Exact Mass248.02
IUPAC Name3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane
SMILESFc1ccc(CC2CSCC2Cl)c(F)c1
InChIInChI=1S/C11H11ClF2S/c12-10-6-15-5-8(10)3-7-1-2-9(13)4-11(7)14/h1-2,4,8,10H,3,5-6H2
InChIKeyZJKGVYHJOGOZTH-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(3-fluorophenyl)methyl]thiolane
CID 83190405
1-[(3-chloro-2-methylcyclopentyl)methyl]-2,4-difluorobenzene
CID 64908376
4-[(4-chloro-2-fluorophenyl)methyl]thiolan-3-ol
CID 114857897
N-[(2,4-difluorophenyl)methyl]thietan-3-amine
CID 130654551
3-chloro-4-[(2-fluoro-3-methoxyphenyl)methyl]thiolane
CID 104794462
4-[(2-chloro-5-fluorophenyl)methyl]thiolan-3-amine
CID 102616769
4-[(4-fluoro-2-methylphenyl)methyl]thiolan-3-amine
CID 114346511
4-[(4-chloro-2-fluorophenyl)methyl]-N-ethylthiolan-3-amine
CID 114850813
1-[2-[(2,4-difluorophenyl)methyl]cyclobutyl]-N-methylmethanamine
CID 81016867
2-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 102568503
N-[[2-[(2,4-difluorophenyl)methyl]cyclobutyl]methyl]ethanamine
CID 81017187
4-chloro-1-[(2,4-difluorophenyl)methyl]piperidine
CID 63389167

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane?
The IUPAC name of 3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane (CID 83191354) is 3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane.
What is the SMILES notation for 3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane?
The canonical SMILES for 3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane is Fc1ccc(CC2CSCC2Cl)c(F)c1.
What is the InChIKey of 3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane?
The InChIKey is ZJKGVYHJOGOZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2S/c12-10-6-15-5-8(10)3-7-1-2-9(13)4-11(7)14/h1-2,4,8,10H,3,5-6H2.
What are the key properties of 3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane?
3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane has a molecular weight of 248.72 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane is sourced from PubChem (CID 83191354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).