[2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol

C8H8F2S2 — CID 91600484

IUPAC[2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol
SMILESFc1cc(CS)c(F)cc1CS
InChIInChI=1S/C8H8F2S2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2,11-12H,3-4H2
InChIKeyFKMWBWWPTICQLG-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.82
Rot. Bonds2

About [2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol

[2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol (PubChem CID 91600484) has the molecular formula C8H8F2S2 and a molecular weight of 206.28 g/mol. Its IUPAC name is [2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol.

Molecular Properties

Compound Name[2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol
PubChem CID91600484
Molecular FormulaC8H8F2S2
Molecular Weight206.28 g/mol
Exact Mass206.00
IUPAC Name[2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol
SMILESFc1cc(CS)c(F)cc1CS
InChIInChI=1S/C8H8F2S2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2,11-12H,3-4H2
InChIKeyFKMWBWWPTICQLG-UHFFFAOYSA-N
XLogP2.82
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol?
The IUPAC name of [2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol (CID 91600484) is [2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol.
What is the SMILES notation for [2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol?
The canonical SMILES for [2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol is Fc1cc(CS)c(F)cc1CS.
What is the InChIKey of [2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol?
The InChIKey is FKMWBWWPTICQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2S2/c9-7-1-5(3-11)8(10)2-6(7)4-12/h1-2,11-12H,3-4H2.
What are the key properties of [2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol?
[2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol has a molecular weight of 206.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-difluoro-4-(sulfanylmethyl)phenyl]methanethiol is sourced from PubChem (CID 91600484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).