ethyl 2-phenoxycarbothioylsulfanylpropanoate

C12H14O3S2 — CID 132530371

IUPACethyl 2-phenoxycarbothioylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=S)Oc1ccccc1
InChIInChI=1S/C12H14O3S2/c1-3-14-11(13)9(2)17-12(16)15-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyFZRDDLJDPJIKLD-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.04
Rot. Bonds4

About ethyl 2-phenoxycarbothioylsulfanylpropanoate

ethyl 2-phenoxycarbothioylsulfanylpropanoate (PubChem CID 132530371) has the molecular formula C12H14O3S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl 2-phenoxycarbothioylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-phenoxycarbothioylsulfanylpropanoate
PubChem CID132530371
Molecular FormulaC12H14O3S2
Molecular Weight270.37 g/mol
Exact Mass270.04
IUPAC Nameethyl 2-phenoxycarbothioylsulfanylpropanoate
SMILESCCOC(=O)C(C)SC(=S)Oc1ccccc1
InChIInChI=1S/C12H14O3S2/c1-3-14-11(13)9(2)17-12(16)15-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChIKeyFZRDDLJDPJIKLD-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(anilinocarbamothioylsulfanyl)propanoate
CID 18736483
anisole;ethyl 2-methylpropanoate
CID 177064087
propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
octadecyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612071
butane;phenyl carbamate
CID 145076324
ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 11506966
ethyl (2R)-2-(2-ethylphenyl)sulfanylpropanoate
CID 97354746
phenyl 3-bromo-2-methylpentanoate
CID 151877652
ethyl (2S)-2-(benzenecarbonothioylsulfanyl)-2-phenylacetate
CID 97182260
propanoyl 2-(benzenecarbonothioylsulfanyl)propanoate
CID 154983124
ethyl (2S)-2-phenylpropanoate
CID 7204861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenoxycarbothioylsulfanylpropanoate?
The IUPAC name of ethyl 2-phenoxycarbothioylsulfanylpropanoate (CID 132530371) is ethyl 2-phenoxycarbothioylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-phenoxycarbothioylsulfanylpropanoate?
The canonical SMILES for ethyl 2-phenoxycarbothioylsulfanylpropanoate is CCOC(=O)C(C)SC(=S)Oc1ccccc1.
What is the InChIKey of ethyl 2-phenoxycarbothioylsulfanylpropanoate?
The InChIKey is FZRDDLJDPJIKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-3-14-11(13)9(2)17-12(16)15-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-phenoxycarbothioylsulfanylpropanoate?
ethyl 2-phenoxycarbothioylsulfanylpropanoate has a molecular weight of 270.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenoxycarbothioylsulfanylpropanoate is sourced from PubChem (CID 132530371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).