3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane

C11H11Cl2FS — CID 102858343

IUPAC3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane
SMILESFc1c(Cl)cccc1CC1CSCC1Cl
InChIInChI=1S/C11H11Cl2FS/c12-9-3-1-2-7(11(9)14)4-8-5-15-6-10(8)13/h1-3,8,10H,4-6H2
InChIKeyJHOOZEDSDVCPSM-UHFFFAOYSA-N
MW265.18 g/mol
LogP3.99
Rot. Bonds2

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

3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane (PubChem CID 102858343) has the molecular formula C11H11Cl2FS and a molecular weight of 265.18 g/mol. Its IUPAC name is 3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane.

Molecular Properties

Compound Name3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane
PubChem CID102858343
Molecular FormulaC11H11Cl2FS
Molecular Weight265.18 g/mol
Exact Mass263.99
IUPAC Name3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane
SMILESFc1c(Cl)cccc1CC1CSCC1Cl
InChIInChI=1S/C11H11Cl2FS/c12-9-3-1-2-7(11(9)14)4-8-5-15-6-10(8)13/h1-3,8,10H,4-6H2
InChIKeyJHOOZEDSDVCPSM-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.18
LogP ≤ 53.99
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-[(2-fluoro-3-methoxyphenyl)methyl]thiolane
CID 104794462
3-chloro-4-[(2,6-dichlorophenyl)methyl]thiolane
CID 83191555
3-chloro-4-[(2,4-difluorophenyl)methyl]thiolane
CID 83191354
3-chloro-4-[(3-fluorophenyl)methyl]thiolane
CID 83190405
4-[(2,3-difluorophenyl)methyl]thiolan-3-ol
CID 83190277
4-[(2,3-difluorophenyl)methyl]thiolan-3-amine
CID 83196495
1-[2-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]-N-methylmethanamine
CID 102864397
2-[(3-chloro-2-fluorophenyl)methyl]-N-propylcyclohexan-1-amine
CID 102856547
1-[2-[(3-chloro-2-fluorophenyl)methyl]cycloheptyl]-N-methylmethanamine
CID 102864464
2-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 114489582
3-[(3-chloro-2-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 102862060
(3S)-3-[(3-chloro-2-fluorophenyl)methyl]-1,2-oxazolidine
CID 155128144

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane?
The IUPAC name of 3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane (CID 102858343) is 3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane.
What is the SMILES notation for 3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane?
The canonical SMILES for 3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane is Fc1c(Cl)cccc1CC1CSCC1Cl.
What is the InChIKey of 3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane?
The InChIKey is JHOOZEDSDVCPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FS/c12-9-3-1-2-7(11(9)14)4-8-5-15-6-10(8)13/h1-3,8,10H,4-6H2.
What are the key properties of 3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane?
3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane has a molecular weight of 265.18 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-chloro-2-fluorophenyl)methyl]thiolane is sourced from PubChem (CID 102858343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).