propyl 2-ethoxycarbothioylsulfanylpropanoate

C9H16O3S2 — CID 167689890

IUPACpropyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCCOC(=O)C(C)SC(=S)OCC
InChIInChI=1S/C9H16O3S2/c1-4-6-12-8(10)7(3)14-9(13)11-5-2/h7H,4-6H2,1-3H3
InChIKeyJVIIKCSFGJVJAC-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.38
Rot. Bonds5

About propyl 2-ethoxycarbothioylsulfanylpropanoate

propyl 2-ethoxycarbothioylsulfanylpropanoate (PubChem CID 167689890) has the molecular formula C9H16O3S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is propyl 2-ethoxycarbothioylsulfanylpropanoate.

Molecular Properties

Compound Namepropyl 2-ethoxycarbothioylsulfanylpropanoate
PubChem CID167689890
Molecular FormulaC9H16O3S2
Molecular Weight236.36 g/mol
Exact Mass236.05
IUPAC Namepropyl 2-ethoxycarbothioylsulfanylpropanoate
SMILESCCCOC(=O)C(C)SC(=S)OCC
InChIInChI=1S/C9H16O3S2/c1-4-6-12-8(10)7(3)14-9(13)11-5-2/h7H,4-6H2,1-3H3
InChIKeyJVIIKCSFGJVJAC-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.38
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

octadecyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612071
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
3-[butoxy(dimethyl)silyl]propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 154612070
2-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]ethyl 2-ethoxycarbothioylsulfanylpropanoate
CID 59620828
2,4,4-trimethylpentan-2-yl 2-ethoxycarbothioylsulfanylpropanoate
CID 146370207
ethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 11506966
butyl 2-ethanethioylsulfanylpropanoate
CID 20760685
ethyl 2-phenoxycarbothioylsulfanylpropanoate
CID 132530371
ethyl 2-(2-methylpropanoylsulfanyl)propanoate
CID 122588373
ethyl 2-methoxycarbonylsulfanylpropanoate
CID 122588539
O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate
CID 177387615
ethyl 2-carbamohydrazonoylsulfanylpropanoate
CID 77061062

Frequently Asked Questions

What is the IUPAC name of propyl 2-ethoxycarbothioylsulfanylpropanoate?
The IUPAC name of propyl 2-ethoxycarbothioylsulfanylpropanoate (CID 167689890) is propyl 2-ethoxycarbothioylsulfanylpropanoate.
What is the SMILES notation for propyl 2-ethoxycarbothioylsulfanylpropanoate?
The canonical SMILES for propyl 2-ethoxycarbothioylsulfanylpropanoate is CCCOC(=O)C(C)SC(=S)OCC.
What is the InChIKey of propyl 2-ethoxycarbothioylsulfanylpropanoate?
The InChIKey is JVIIKCSFGJVJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S2/c1-4-6-12-8(10)7(3)14-9(13)11-5-2/h7H,4-6H2,1-3H3.
What are the key properties of propyl 2-ethoxycarbothioylsulfanylpropanoate?
propyl 2-ethoxycarbothioylsulfanylpropanoate has a molecular weight of 236.36 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-ethoxycarbothioylsulfanylpropanoate is sourced from PubChem (CID 167689890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).