fluoromethoxy(phenyl)methanethiol

C8H9FOS — CID 173402867

IUPACfluoromethoxy(phenyl)methanethiol
SMILESFCOC(S)c1ccccc1
InChIInChI=1S/C8H9FOS/c9-6-10-8(11)7-4-2-1-3-5-7/h1-5,8,11H,6H2
InChIKeyORVOJAAJGQYUPV-UHFFFAOYSA-N
MW172.22 g/mol
LogP2.56
Rot. Bonds3

About fluoromethoxy(phenyl)methanethiol

fluoromethoxy(phenyl)methanethiol (PubChem CID 173402867) has the molecular formula C8H9FOS and a molecular weight of 172.22 g/mol. Its IUPAC name is fluoromethoxy(phenyl)methanethiol.

Molecular Properties

Compound Namefluoromethoxy(phenyl)methanethiol
PubChem CID173402867
Molecular FormulaC8H9FOS
Molecular Weight172.22 g/mol
Exact Mass172.04
IUPAC Namefluoromethoxy(phenyl)methanethiol
SMILESFCOC(S)c1ccccc1
InChIInChI=1S/C8H9FOS/c9-6-10-8(11)7-4-2-1-3-5-7/h1-5,8,11H,6H2
InChIKeyORVOJAAJGQYUPV-UHFFFAOYSA-N
XLogP2.56
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

3-fluoro-2-phenylpropane-1-thiol
CID 173255366
phenyl-[4-[phenyl(sulfanyl)methyl]phenyl]methanethiol
CID 10403885
(1,5-difluoro-4-phenylpentan-2-yl)benzene
CID 59266877
phenyl(sulfanyl)methanol;phosphorous acid
CID 173449716
diphenylmethanolate
CID 57466266
[fluoro(fluoro)methyl]benzene
CID 146164458
[phenyl(sulfanyloxy)methyl]benzene
CID 87556595
[fluoro-[fluoro(phenyl)methoxy]methyl]benzene
CID 57162404
1-phenylethanethiol;hydrobromide
CID 173223511
[2-bromo-1-(2-bromoethoxy)ethyl]benzene
CID 13011074
(1R)-2,2-diethoxy-1-phenylethanol
CID 24856463
2-ethoxy-2-phenylethanethiol
CID 151400804

Frequently Asked Questions

What is the IUPAC name of fluoromethoxy(phenyl)methanethiol?
The IUPAC name of fluoromethoxy(phenyl)methanethiol (CID 173402867) is fluoromethoxy(phenyl)methanethiol.
What is the SMILES notation for fluoromethoxy(phenyl)methanethiol?
The canonical SMILES for fluoromethoxy(phenyl)methanethiol is FCOC(S)c1ccccc1.
What is the InChIKey of fluoromethoxy(phenyl)methanethiol?
The InChIKey is ORVOJAAJGQYUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FOS/c9-6-10-8(11)7-4-2-1-3-5-7/h1-5,8,11H,6H2.
What are the key properties of fluoromethoxy(phenyl)methanethiol?
fluoromethoxy(phenyl)methanethiol has a molecular weight of 172.22 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoromethoxy(phenyl)methanethiol is sourced from PubChem (CID 173402867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).