(4-fluoro-3-methoxyphenyl)sulfanylmethanethiol

C8H9FOS2 — CID 170452549

IUPAC(4-fluoro-3-methoxyphenyl)sulfanylmethanethiol
SMILESCOc1cc(SCS)ccc1F
InChIInChI=1S/C8H9FOS2/c1-10-8-4-6(12-5-11)2-3-7(8)9/h2-4,11H,5H2,1H3
InChIKeyZVEMUMYYLKHJAZ-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.81
Rot. Bonds3

About (4-fluoro-3-methoxyphenyl)sulfanylmethanethiol

(4-fluoro-3-methoxyphenyl)sulfanylmethanethiol (PubChem CID 170452549) has the molecular formula C8H9FOS2 and a molecular weight of 204.29 g/mol. Its IUPAC name is (4-fluoro-3-methoxyphenyl)sulfanylmethanethiol.

Molecular Properties

Compound Name(4-fluoro-3-methoxyphenyl)sulfanylmethanethiol
PubChem CID170452549
Molecular FormulaC8H9FOS2
Molecular Weight204.29 g/mol
Exact Mass204.01
IUPAC Name(4-fluoro-3-methoxyphenyl)sulfanylmethanethiol
SMILESCOc1cc(SCS)ccc1F
InChIInChI=1S/C8H9FOS2/c1-10-8-4-6(12-5-11)2-3-7(8)9/h2-4,11H,5H2,1H3
InChIKeyZVEMUMYYLKHJAZ-UHFFFAOYSA-N
XLogP2.81
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methoxyphenyl)sulfanylmethanethiol?
The IUPAC name of (4-fluoro-3-methoxyphenyl)sulfanylmethanethiol (CID 170452549) is (4-fluoro-3-methoxyphenyl)sulfanylmethanethiol.
What is the SMILES notation for (4-fluoro-3-methoxyphenyl)sulfanylmethanethiol?
The canonical SMILES for (4-fluoro-3-methoxyphenyl)sulfanylmethanethiol is COc1cc(SCS)ccc1F.
What is the InChIKey of (4-fluoro-3-methoxyphenyl)sulfanylmethanethiol?
The InChIKey is ZVEMUMYYLKHJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FOS2/c1-10-8-4-6(12-5-11)2-3-7(8)9/h2-4,11H,5H2,1H3.
What are the key properties of (4-fluoro-3-methoxyphenyl)sulfanylmethanethiol?
(4-fluoro-3-methoxyphenyl)sulfanylmethanethiol has a molecular weight of 204.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methoxyphenyl)sulfanylmethanethiol is sourced from PubChem (CID 170452549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).