S-ethyl 5-methyl-1H-pyrrole-2-carbothioate

C8H11NOS — CID 119091995

IUPACS-ethyl 5-methyl-1H-pyrrole-2-carbothioate
SMILESCCSC(=O)c1ccc(C)[nH]1
InChIInChI=1S/C8H11NOS/c1-3-11-8(10)7-5-4-6(2)9-7/h4-5,9H,3H2,1-2H3
InChIKeyWFEQTGQKDIDCMT-UHFFFAOYSA-N
MW169.25 g/mol
LogP2.22
Rot. Bonds2

About S-ethyl 5-methyl-1H-pyrrole-2-carbothioate

S-ethyl 5-methyl-1H-pyrrole-2-carbothioate (PubChem CID 119091995) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is S-ethyl 5-methyl-1H-pyrrole-2-carbothioate.

Molecular Properties

Compound NameS-ethyl 5-methyl-1H-pyrrole-2-carbothioate
PubChem CID119091995
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC NameS-ethyl 5-methyl-1H-pyrrole-2-carbothioate
SMILESCCSC(=O)c1ccc(C)[nH]1
InChIInChI=1S/C8H11NOS/c1-3-11-8(10)7-5-4-6(2)9-7/h4-5,9H,3H2,1-2H3
InChIKeyWFEQTGQKDIDCMT-UHFFFAOYSA-N
XLogP2.22
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 5-methyl-1H-pyrrole-2-carbothioate?
The IUPAC name of S-ethyl 5-methyl-1H-pyrrole-2-carbothioate (CID 119091995) is S-ethyl 5-methyl-1H-pyrrole-2-carbothioate.
What is the SMILES notation for S-ethyl 5-methyl-1H-pyrrole-2-carbothioate?
The canonical SMILES for S-ethyl 5-methyl-1H-pyrrole-2-carbothioate is CCSC(=O)c1ccc(C)[nH]1.
What is the InChIKey of S-ethyl 5-methyl-1H-pyrrole-2-carbothioate?
The InChIKey is WFEQTGQKDIDCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-3-11-8(10)7-5-4-6(2)9-7/h4-5,9H,3H2,1-2H3.
What are the key properties of S-ethyl 5-methyl-1H-pyrrole-2-carbothioate?
S-ethyl 5-methyl-1H-pyrrole-2-carbothioate has a molecular weight of 169.25 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 5-methyl-1H-pyrrole-2-carbothioate is sourced from PubChem (CID 119091995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).