ethene;ethyl 2-sulfanylpropanoate

C7H14O2S — CID 157391085

IUPACethene;ethyl 2-sulfanylpropanoate
SMILESC=C.CCOC(=O)C(C)S
InChIInChI=1S/C5H10O2S.C2H4/c1-3-7-5(6)4(2)8;1-2/h4,8H,3H2,1-2H3;1-2H2
InChIKeyBLZYLXFJYOPNFF-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.67
Rot. Bonds2

About ethene;ethyl 2-sulfanylpropanoate

ethene;ethyl 2-sulfanylpropanoate (PubChem CID 157391085) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is ethene;ethyl 2-sulfanylpropanoate.

Molecular Properties

Compound Nameethene;ethyl 2-sulfanylpropanoate
PubChem CID157391085
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Nameethene;ethyl 2-sulfanylpropanoate
SMILESC=C.CCOC(=O)C(C)S
InChIInChI=1S/C5H10O2S.C2H4/c1-3-7-5(6)4(2)8;1-2/h4,8H,3H2,1-2H3;1-2H2
InChIKeyBLZYLXFJYOPNFF-UHFFFAOYSA-N
XLogP1.67
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-mercaptopropionate
CID 21625
Ethyl 3-mercaptobutyrate
CID 9833996
Propyl 2-mercaptopropionate
CID 22251515
Ethyl 2-mercaptopropionate
CID 519709
Butyl 3-mercaptopropionate
CID 85335
2,3-Bis(sulfanyl)propyl propanoate
CID 474241
Ethyl 4-sulfanylbutanoate
CID 271824
3-Mercaptopropyl acetate
CID 526192
3-Mercaptopropionic Acid Isopropyl Ester
CID 21623970
Propyl 3-mercaptopropanoate
CID 7364136
Ethyl 2-sulfanylbutanoate
CID 13182665
Propyl 2-sulfanylacetate
CID 536883

Frequently Asked Questions

What is the IUPAC name of ethene;ethyl 2-sulfanylpropanoate?
The IUPAC name of ethene;ethyl 2-sulfanylpropanoate (CID 157391085) is ethene;ethyl 2-sulfanylpropanoate.
What is the SMILES notation for ethene;ethyl 2-sulfanylpropanoate?
The canonical SMILES for ethene;ethyl 2-sulfanylpropanoate is C=C.CCOC(=O)C(C)S.
What is the InChIKey of ethene;ethyl 2-sulfanylpropanoate?
The InChIKey is BLZYLXFJYOPNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S.C2H4/c1-3-7-5(6)4(2)8;1-2/h4,8H,3H2,1-2H3;1-2H2.
What are the key properties of ethene;ethyl 2-sulfanylpropanoate?
ethene;ethyl 2-sulfanylpropanoate has a molecular weight of 162.25 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;ethyl 2-sulfanylpropanoate is sourced from PubChem (CID 157391085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).