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

C11H12ClFS — CID 83190405

IUPAC3-chloro-4-[(3-fluorophenyl)methyl]thiolane
SMILESFc1cccc(CC2CSCC2Cl)c1
InChIInChI=1S/C11H12ClFS/c12-11-7-14-6-9(11)4-8-2-1-3-10(13)5-8/h1-3,5,9,11H,4,6-7H2
InChIKeyYGKVNLNYZZIXBZ-UHFFFAOYSA-N
MW230.73 g/mol
LogP3.34
Rot. Bonds2

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

3-chloro-4-[(3-fluorophenyl)methyl]thiolane (PubChem CID 83190405) has the molecular formula C11H12ClFS and a molecular weight of 230.73 g/mol. Its IUPAC name is 3-chloro-4-[(3-fluorophenyl)methyl]thiolane.

Molecular Properties

Compound Name3-chloro-4-[(3-fluorophenyl)methyl]thiolane
PubChem CID83190405
Molecular FormulaC11H12ClFS
Molecular Weight230.73 g/mol
Exact Mass230.03
IUPAC Name3-chloro-4-[(3-fluorophenyl)methyl]thiolane
SMILESFc1cccc(CC2CSCC2Cl)c1
InChIInChI=1S/C11H12ClFS/c12-11-7-14-6-9(11)4-8-2-1-3-10(13)5-8/h1-3,5,9,11H,4,6-7H2
InChIKeyYGKVNLNYZZIXBZ-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.34
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-[(2,4-difluorophenyl)methyl]thiolane
CID 83191354
1-[(2-chloro-5-ethylcyclohexyl)methyl]-3-fluorobenzene
CID 63461163
2-[(3-fluorophenyl)methyl]-1,3-dithiane
CID 19793236
4-[(3,5-difluorophenyl)methyl]thiolan-3-amine
CID 105404563
3-[(3-fluorophenyl)methyl]oxan-4-ol
CID 71649867
3-chloro-3-[(3-fluorophenyl)methyl]thietane
CID 123208925
[4-[(3-fluorophenyl)methyl]cyclohexyl]methanamine
CID 90782527
[2-[(3-fluorophenyl)methyl]-4-methylcyclohexyl]methanamine
CID 81010735
1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374
4-[(3-fluorophenyl)methyl]cyclohexan-1-one
CID 83262075
4-[(3-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926377
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-fluorophenyl)methyl]thiolane?
The IUPAC name of 3-chloro-4-[(3-fluorophenyl)methyl]thiolane (CID 83190405) is 3-chloro-4-[(3-fluorophenyl)methyl]thiolane.
What is the SMILES notation for 3-chloro-4-[(3-fluorophenyl)methyl]thiolane?
The canonical SMILES for 3-chloro-4-[(3-fluorophenyl)methyl]thiolane is Fc1cccc(CC2CSCC2Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-fluorophenyl)methyl]thiolane?
The InChIKey is YGKVNLNYZZIXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFS/c12-11-7-14-6-9(11)4-8-2-1-3-10(13)5-8/h1-3,5,9,11H,4,6-7H2.
What are the key properties of 3-chloro-4-[(3-fluorophenyl)methyl]thiolane?
3-chloro-4-[(3-fluorophenyl)methyl]thiolane has a molecular weight of 230.73 g/mol, XLogP of 3.34, 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-fluorophenyl)methyl]thiolane is sourced from PubChem (CID 83190405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).