(3-fluorophenyl)methanethiol

C7H7FS — CID 2761411

IUPAC(3-fluorophenyl)methanethiol
SMILESFc1cccc(CS)c1
InChIInChI=1S/C7H7FS/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
InChIKeyPMZGGJCLPBGARD-UHFFFAOYSA-N
MW142.20 g/mol
LogP2.26
Rot. Bonds1

About (3-fluorophenyl)methanethiol

(3-fluorophenyl)methanethiol (PubChem CID 2761411) has the molecular formula C7H7FS and a molecular weight of 142.20 g/mol. Its IUPAC name is (3-fluorophenyl)methanethiol.

Molecular Properties

Compound Name(3-fluorophenyl)methanethiol
PubChem CID2761411
Molecular FormulaC7H7FS
Molecular Weight142.20 g/mol
Exact Mass142.03
IUPAC Name(3-fluorophenyl)methanethiol
SMILESFc1cccc(CS)c1
InChIInChI=1S/C7H7FS/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
InChIKeyPMZGGJCLPBGARD-UHFFFAOYSA-N
XLogP2.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3-fluorophenyl)methanethiol?
The IUPAC name of (3-fluorophenyl)methanethiol (CID 2761411) is (3-fluorophenyl)methanethiol.
What is the SMILES notation for (3-fluorophenyl)methanethiol?
The canonical SMILES for (3-fluorophenyl)methanethiol is Fc1cccc(CS)c1.
What is the InChIKey of (3-fluorophenyl)methanethiol?
The InChIKey is PMZGGJCLPBGARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FS/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2.
What are the key properties of (3-fluorophenyl)methanethiol?
(3-fluorophenyl)methanethiol has a molecular weight of 142.20 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methanethiol is sourced from PubChem (CID 2761411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).