O-ethyl 4-propoxybenzenecarbothioate

C12H16O2S — CID 131848958

IUPACO-ethyl 4-propoxybenzenecarbothioate
SMILESCCCOc1ccc(C(=S)OCC)cc1
InChIInChI=1S/C12H16O2S/c1-3-9-14-11-7-5-10(6-8-11)12(15)13-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyAWEAQPUNKUPZIW-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.19
Rot. Bonds5

About O-ethyl 4-propoxybenzenecarbothioate

O-ethyl 4-propoxybenzenecarbothioate (PubChem CID 131848958) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is O-ethyl 4-propoxybenzenecarbothioate.

Molecular Properties

Compound NameO-ethyl 4-propoxybenzenecarbothioate
PubChem CID131848958
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC NameO-ethyl 4-propoxybenzenecarbothioate
SMILESCCCOc1ccc(C(=S)OCC)cc1
InChIInChI=1S/C12H16O2S/c1-3-9-14-11-7-5-10(6-8-11)12(15)13-4-2/h5-8H,3-4,9H2,1-2H3
InChIKeyAWEAQPUNKUPZIW-UHFFFAOYSA-N
XLogP3.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.19
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

4-(4-propoxyanilino)benzenecarbothioamide
CID 62327993
ethyl 3-oxo-3-(4-propoxyphenyl)propanoate
CID 10682113
[1-(4-propoxyphenyl)ethylideneamino]thiourea
CID 4529421
4-(4-propoxyphenyl)benzamide
CID 23771495
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222
ethyl 2-(4-propoxybenzoyl)oxybenzoate
CID 23011682
ethoxybenzene;propoxybenzene
CID 67747691
N-(methylcarbamothioyl)-4-propoxybenzamide
CID 3665751
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 105096969
ethyl 4-decoxybenzoate
CID 3706251

Frequently Asked Questions

What is the IUPAC name of O-ethyl 4-propoxybenzenecarbothioate?
The IUPAC name of O-ethyl 4-propoxybenzenecarbothioate (CID 131848958) is O-ethyl 4-propoxybenzenecarbothioate.
What is the SMILES notation for O-ethyl 4-propoxybenzenecarbothioate?
The canonical SMILES for O-ethyl 4-propoxybenzenecarbothioate is CCCOc1ccc(C(=S)OCC)cc1.
What is the InChIKey of O-ethyl 4-propoxybenzenecarbothioate?
The InChIKey is AWEAQPUNKUPZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-3-9-14-11-7-5-10(6-8-11)12(15)13-4-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of O-ethyl 4-propoxybenzenecarbothioate?
O-ethyl 4-propoxybenzenecarbothioate has a molecular weight of 224.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 4-propoxybenzenecarbothioate is sourced from PubChem (CID 131848958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).