S-ethyl (E)-but-2-enethioate

C6H10OS — CID 11094655

IUPACS-ethyl (E)-but-2-enethioate
SMILESC/C=C/C(=O)SCC
InChIInChI=1S/C6H10OS/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
InChIKeyNVPBSEVEZAHUDS-HWKANZROSA-N
MW130.21 g/mol
LogP1.84
Rot. Bonds2

About S-ethyl (E)-but-2-enethioate

S-ethyl (E)-but-2-enethioate (PubChem CID 11094655) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is S-ethyl (E)-but-2-enethioate.

Molecular Properties

Compound NameS-ethyl (E)-but-2-enethioate
PubChem CID11094655
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC NameS-ethyl (E)-but-2-enethioate
SMILESC/C=C/C(=O)SCC
InChIInChI=1S/C6H10OS/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
InChIKeyNVPBSEVEZAHUDS-HWKANZROSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-ethyl (E)-but-2-enethioate?
The IUPAC name of S-ethyl (E)-but-2-enethioate (CID 11094655) is S-ethyl (E)-but-2-enethioate.
What is the SMILES notation for S-ethyl (E)-but-2-enethioate?
The canonical SMILES for S-ethyl (E)-but-2-enethioate is C/C=C/C(=O)SCC.
What is the InChIKey of S-ethyl (E)-but-2-enethioate?
The InChIKey is NVPBSEVEZAHUDS-HWKANZROSA-N. The full InChI is InChI=1S/C6H10OS/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+.
What are the key properties of S-ethyl (E)-but-2-enethioate?
S-ethyl (E)-but-2-enethioate has a molecular weight of 130.21 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E)-but-2-enethioate is sourced from PubChem (CID 11094655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).