O-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate

C10H11FOS2 — CID 18691569

IUPACO-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1ccc(C)c(F)c1
InChIInChI=1S/C10H11FOS2/c1-3-12-10(13)14-8-5-4-7(2)9(11)6-8/h4-6H,3H2,1-2H3
InChIKeyXPEKIDLQMZYZAP-UHFFFAOYSA-N
MW230.33 g/mol
LogP3.55
Rot. Bonds2

About O-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate

O-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate (PubChem CID 18691569) has the molecular formula C10H11FOS2 and a molecular weight of 230.33 g/mol. Its IUPAC name is O-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate
PubChem CID18691569
Molecular FormulaC10H11FOS2
Molecular Weight230.33 g/mol
Exact Mass230.02
IUPAC NameO-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1ccc(C)c(F)c1
InChIInChI=1S/C10H11FOS2/c1-3-12-10(13)14-8-5-4-7(2)9(11)6-8/h4-6H,3H2,1-2H3
InChIKeyXPEKIDLQMZYZAP-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(4-Methylphenyl) ethanethioate
CID 82629
Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
4-[(Trifluoroacetyl)thio]toluene
CID 2782430
1-(Fluoromethylsulfinyl)-4-methylbenzene
CID 325134
p-Tolyltrifluorodithioacetate
CID 129877403
(4-Fluorophenyl)(p-tolyl)sulfane
CID 10846482
3-Ethoxythiocarbonylthio-4-fluorobenzotrifluoride
CID 12097353
S-(4-Methylphenyl) propanethioate
CID 3870745
Ethyl (4-methylphenyl)sulfanylformate
CID 15488638
Fluoro[(4-methylphenyl)sulfinyl]methane
CID 9579576
1-(1-Fluoropropa-1,2-dienylsulfanyl)-4-methylbenzene
CID 23237100
1-(1-Fluoroethenyl)-4-methylsulfanylbenzene
CID 102098131

Frequently Asked Questions

What is the IUPAC name of O-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate (CID 18691569) is O-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate is CCOC(=S)Sc1ccc(C)c(F)c1.
What is the InChIKey of O-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate?
The InChIKey is XPEKIDLQMZYZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FOS2/c1-3-12-10(13)14-8-5-4-7(2)9(11)6-8/h4-6H,3H2,1-2H3.
What are the key properties of O-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate?
O-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate has a molecular weight of 230.33 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (3-fluoro-4-methylphenyl)sulfanylmethanethioate is sourced from PubChem (CID 18691569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).