O-ethyl (3-methoxyphenyl)sulfanylmethanethioate

C10H12O2S2 — CID 86037588

IUPACO-ethyl (3-methoxyphenyl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1cccc(OC)c1
InChIInChI=1S/C10H12O2S2/c1-3-12-10(13)14-9-6-4-5-8(7-9)11-2/h4-7H,3H2,1-2H3
InChIKeyYLNZGWGINUZIAL-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.11
Rot. Bonds3

About O-ethyl (3-methoxyphenyl)sulfanylmethanethioate

O-ethyl (3-methoxyphenyl)sulfanylmethanethioate (PubChem CID 86037588) has the molecular formula C10H12O2S2 and a molecular weight of 228.34 g/mol. Its IUPAC name is O-ethyl (3-methoxyphenyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (3-methoxyphenyl)sulfanylmethanethioate
PubChem CID86037588
Molecular FormulaC10H12O2S2
Molecular Weight228.34 g/mol
Exact Mass228.03
IUPAC NameO-ethyl (3-methoxyphenyl)sulfanylmethanethioate
SMILESCCOC(=S)Sc1cccc(OC)c1
InChIInChI=1S/C10H12O2S2/c1-3-12-10(13)14-9-6-4-5-8(7-9)11-2/h4-7H,3H2,1-2H3
InChIKeyYLNZGWGINUZIAL-UHFFFAOYSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate
CID 130474380
S-(3-methoxyphenyl) N,N-diethylcarbamothioate
CID 10847603
ethyl 2-(3-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 68832027
diethyl 4-(3-methoxyphenyl)sulfanylpyridine-2,6-dicarboxylate
CID 2746946
ethyl 2-(4-methoxyphenyl)-3-(3-methoxyphenyl)sulfanylpropanoate
CID 22123590
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
O-ethyl [3-(aminomethyl)-4-fluorophenyl]sulfanylmethanethioate
CID 174536699
ethyl 2-[2-(3-methoxyphenyl)ethanethioyl]sulfanylacetate
CID 14294109
2-ethoxy-4-(3-methoxyphenyl)sulfanylaniline
CID 63675963
1-(3-methoxyphenyl)sulfanylethanol
CID 53443542
3-(3-methoxyphenyl)sulfanylpentan-1-amine
CID 43530332
(2R)-1-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 106933261

Frequently Asked Questions

What is the IUPAC name of O-ethyl (3-methoxyphenyl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (3-methoxyphenyl)sulfanylmethanethioate (CID 86037588) is O-ethyl (3-methoxyphenyl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (3-methoxyphenyl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (3-methoxyphenyl)sulfanylmethanethioate is CCOC(=S)Sc1cccc(OC)c1.
What is the InChIKey of O-ethyl (3-methoxyphenyl)sulfanylmethanethioate?
The InChIKey is YLNZGWGINUZIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S2/c1-3-12-10(13)14-9-6-4-5-8(7-9)11-2/h4-7H,3H2,1-2H3.
What are the key properties of O-ethyl (3-methoxyphenyl)sulfanylmethanethioate?
O-ethyl (3-methoxyphenyl)sulfanylmethanethioate has a molecular weight of 228.34 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (3-methoxyphenyl)sulfanylmethanethioate is sourced from PubChem (CID 86037588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).