methyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate

C10H15FS2 — CID 167102854

IUPACmethyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate
SMILESCSC(=S)CCCC12CC(F)(C1)C2
InChIInChI=1S/C10H15FS2/c1-13-8(12)3-2-4-9-5-10(11,6-9)7-9/h2-7H2,1H3
InChIKeyIAYRJTWOCOUELI-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.74
Rot. Bonds4

About methyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate

methyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate (PubChem CID 167102854) has the molecular formula C10H15FS2 and a molecular weight of 218.36 g/mol. Its IUPAC name is methyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate
PubChem CID167102854
Molecular FormulaC10H15FS2
Molecular Weight218.36 g/mol
Exact Mass218.06
IUPAC Namemethyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate
SMILESCSC(=S)CCCC12CC(F)(C1)C2
InChIInChI=1S/C10H15FS2/c1-13-8(12)3-2-4-9-5-10(11,6-9)7-9/h2-7H2,1H3
InChIKeyIAYRJTWOCOUELI-UHFFFAOYSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate?
The IUPAC name of methyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate (CID 167102854) is methyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate.
What is the SMILES notation for methyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate?
The canonical SMILES for methyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate is CSC(=S)CCCC12CC(F)(C1)C2.
What is the InChIKey of methyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate?
The InChIKey is IAYRJTWOCOUELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FS2/c1-13-8(12)3-2-4-9-5-10(11,6-9)7-9/h2-7H2,1H3.
What are the key properties of methyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate?
methyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate has a molecular weight of 218.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-1-bicyclo[1.1.1]pentanyl)butanedithioate is sourced from PubChem (CID 167102854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).