S-[(2-fluorophenyl)methyl] methanethioate

C8H7FOS — CID 173104567

IUPACS-[(2-fluorophenyl)methyl] methanethioate
SMILESO=CSCc1ccccc1F
InChIInChI=1S/C8H7FOS/c9-8-4-2-1-3-7(8)5-11-6-10/h1-4,6H,5H2
InChIKeyOSOGPRRISXBJAV-UHFFFAOYSA-N
MW170.21 g/mol
LogP2.25
Rot. Bonds3

About S-[(2-fluorophenyl)methyl] methanethioate

S-[(2-fluorophenyl)methyl] methanethioate (PubChem CID 173104567) has the molecular formula C8H7FOS and a molecular weight of 170.21 g/mol. Its IUPAC name is S-[(2-fluorophenyl)methyl] methanethioate.

Molecular Properties

Compound NameS-[(2-fluorophenyl)methyl] methanethioate
PubChem CID173104567
Molecular FormulaC8H7FOS
Molecular Weight170.21 g/mol
Exact Mass170.02
IUPAC NameS-[(2-fluorophenyl)methyl] methanethioate
SMILESO=CSCc1ccccc1F
InChIInChI=1S/C8H7FOS/c9-8-4-2-1-3-7(8)5-11-6-10/h1-4,6H,5H2
InChIKeyOSOGPRRISXBJAV-UHFFFAOYSA-N
XLogP2.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 87128685
1-fluoro-2-[(4-fluorophenyl)sulfanylmethyl]benzene
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azane;1-ethyl-2-fluorobenzene
CID 66657049
2-[(2-fluorophenyl)methylsulfanyl]ethanamine;hydrochloride
CID 21425273
(Z)-5-(2-fluorophenyl)pent-3-enal
CID 117267930
2-[(2-fluorophenyl)methylsulfanylmethyl]benzoic acid
CID 82177981
3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 3239663
2-chloro-3-(2-fluorophenyl)propanal
CID 62393370
5-[(2-fluorophenyl)methyl]thiophene-2-carbaldehyde
CID 23130549
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
1-chloro-2-fluoro-4-[(2-fluorophenyl)methylsulfanyl]benzene
CID 91658064
2-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 24706071

Frequently Asked Questions

What is the IUPAC name of S-[(2-fluorophenyl)methyl] methanethioate?
The IUPAC name of S-[(2-fluorophenyl)methyl] methanethioate (CID 173104567) is S-[(2-fluorophenyl)methyl] methanethioate.
What is the SMILES notation for S-[(2-fluorophenyl)methyl] methanethioate?
The canonical SMILES for S-[(2-fluorophenyl)methyl] methanethioate is O=CSCc1ccccc1F.
What is the InChIKey of S-[(2-fluorophenyl)methyl] methanethioate?
The InChIKey is OSOGPRRISXBJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FOS/c9-8-4-2-1-3-7(8)5-11-6-10/h1-4,6H,5H2.
What are the key properties of S-[(2-fluorophenyl)methyl] methanethioate?
S-[(2-fluorophenyl)methyl] methanethioate has a molecular weight of 170.21 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-fluorophenyl)methyl] methanethioate is sourced from PubChem (CID 173104567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).