methyl 4-fluorobenzenecarbodithioate

C8H7FS2 — CID 12656730

IUPACmethyl 4-fluorobenzenecarbodithioate
SMILESCSC(=S)c1ccc(F)cc1
InChIInChI=1S/C8H7FS2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyPKIKRVWHKYQFEW-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.86
Rot. Bonds1

About methyl 4-fluorobenzenecarbodithioate

methyl 4-fluorobenzenecarbodithioate (PubChem CID 12656730) has the molecular formula C8H7FS2 and a molecular weight of 186.28 g/mol. Its IUPAC name is methyl 4-fluorobenzenecarbodithioate.

Molecular Properties

Compound Namemethyl 4-fluorobenzenecarbodithioate
PubChem CID12656730
Molecular FormulaC8H7FS2
Molecular Weight186.28 g/mol
Exact Mass186.00
IUPAC Namemethyl 4-fluorobenzenecarbodithioate
SMILESCSC(=S)c1ccc(F)cc1
InChIInChI=1S/C8H7FS2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
InChIKeyPKIKRVWHKYQFEW-UHFFFAOYSA-N
XLogP2.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-fluorobenzenecarbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluorobenzenecarbodithioate?
The IUPAC name of methyl 4-fluorobenzenecarbodithioate (CID 12656730) is methyl 4-fluorobenzenecarbodithioate.
What is the SMILES notation for methyl 4-fluorobenzenecarbodithioate?
The canonical SMILES for methyl 4-fluorobenzenecarbodithioate is CSC(=S)c1ccc(F)cc1.
What is the InChIKey of methyl 4-fluorobenzenecarbodithioate?
The InChIKey is PKIKRVWHKYQFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FS2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3.
What are the key properties of methyl 4-fluorobenzenecarbodithioate?
methyl 4-fluorobenzenecarbodithioate has a molecular weight of 186.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluorobenzenecarbodithioate is sourced from PubChem (CID 12656730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).