S-(2-ethylsulfanylethyl) prop-2-enethioate

C7H12OS2 — CID 14848354

IUPACS-(2-ethylsulfanylethyl) prop-2-enethioate
SMILESC=CC(=O)SCCSCC
InChIInChI=1S/C7H12OS2/c1-3-7(8)10-6-5-9-4-2/h3H,1,4-6H2,2H3
InChIKeyJKVCEQLHPWNCKA-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.19
Rot. Bonds5

About S-(2-ethylsulfanylethyl) prop-2-enethioate

S-(2-ethylsulfanylethyl) prop-2-enethioate (PubChem CID 14848354) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is S-(2-ethylsulfanylethyl) prop-2-enethioate.

Molecular Properties

Compound NameS-(2-ethylsulfanylethyl) prop-2-enethioate
PubChem CID14848354
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC NameS-(2-ethylsulfanylethyl) prop-2-enethioate
SMILESC=CC(=O)SCCSCC
InChIInChI=1S/C7H12OS2/c1-3-7(8)10-6-5-9-4-2/h3H,1,4-6H2,2H3
InChIKeyJKVCEQLHPWNCKA-UHFFFAOYSA-N
XLogP2.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(2-ethylsulfanylethyl) prop-2-enethioate?
The IUPAC name of S-(2-ethylsulfanylethyl) prop-2-enethioate (CID 14848354) is S-(2-ethylsulfanylethyl) prop-2-enethioate.
What is the SMILES notation for S-(2-ethylsulfanylethyl) prop-2-enethioate?
The canonical SMILES for S-(2-ethylsulfanylethyl) prop-2-enethioate is C=CC(=O)SCCSCC.
What is the InChIKey of S-(2-ethylsulfanylethyl) prop-2-enethioate?
The InChIKey is JKVCEQLHPWNCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-3-7(8)10-6-5-9-4-2/h3H,1,4-6H2,2H3.
What are the key properties of S-(2-ethylsulfanylethyl) prop-2-enethioate?
S-(2-ethylsulfanylethyl) prop-2-enethioate has a molecular weight of 176.31 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-ethylsulfanylethyl) prop-2-enethioate is sourced from PubChem (CID 14848354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).