S-ethyl 2-pyrrolidin-2-ylideneethanethioate

C8H13NOS — CID 130981877

IUPACS-ethyl 2-pyrrolidin-2-ylideneethanethioate
SMILESCCSC(=O)C=C1CCCN1
InChIInChI=1S/C8H13NOS/c1-2-11-8(10)6-7-4-3-5-9-7/h6,9H,2-5H2,1H3
InChIKeyCAVBWDSPGLDNDQ-UHFFFAOYSA-N
MW171.26 g/mol
LogP1.53
Rot. Bonds2

About S-ethyl 2-pyrrolidin-2-ylideneethanethioate

S-ethyl 2-pyrrolidin-2-ylideneethanethioate (PubChem CID 130981877) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is S-ethyl 2-pyrrolidin-2-ylideneethanethioate.

Molecular Properties

Compound NameS-ethyl 2-pyrrolidin-2-ylideneethanethioate
PubChem CID130981877
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC NameS-ethyl 2-pyrrolidin-2-ylideneethanethioate
SMILESCCSC(=O)C=C1CCCN1
InChIInChI=1S/C8H13NOS/c1-2-11-8(10)6-7-4-3-5-9-7/h6,9H,2-5H2,1H3
InChIKeyCAVBWDSPGLDNDQ-UHFFFAOYSA-N
XLogP1.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-pyrrolidin-2-ylideneethanethioate?
The IUPAC name of S-ethyl 2-pyrrolidin-2-ylideneethanethioate (CID 130981877) is S-ethyl 2-pyrrolidin-2-ylideneethanethioate.
What is the SMILES notation for S-ethyl 2-pyrrolidin-2-ylideneethanethioate?
The canonical SMILES for S-ethyl 2-pyrrolidin-2-ylideneethanethioate is CCSC(=O)C=C1CCCN1.
What is the InChIKey of S-ethyl 2-pyrrolidin-2-ylideneethanethioate?
The InChIKey is CAVBWDSPGLDNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-2-11-8(10)6-7-4-3-5-9-7/h6,9H,2-5H2,1H3.
What are the key properties of S-ethyl 2-pyrrolidin-2-ylideneethanethioate?
S-ethyl 2-pyrrolidin-2-ylideneethanethioate has a molecular weight of 171.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 2-pyrrolidin-2-ylideneethanethioate is sourced from PubChem (CID 130981877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).