4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol

C8H13NS — CID 130010160

IUPAC4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol
SMILESCCc1c(C)[nH]c(S)c1C
InChIInChI=1S/C8H13NS/c1-4-7-5(2)8(10)9-6(7)3/h9-10H,4H2,1-3H3
InChIKeyFBTVXVHXXQIMNC-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.48
Rot. Bonds1

About 4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol

4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol (PubChem CID 130010160) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol.

Molecular Properties

Compound Name4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol
PubChem CID130010160
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol
SMILESCCc1c(C)[nH]c(S)c1C
InChIInChI=1S/C8H13NS/c1-4-7-5(2)8(10)9-6(7)3/h9-10H,4H2,1-3H3
InChIKeyFBTVXVHXXQIMNC-UHFFFAOYSA-N
XLogP2.48
TPSA15.79 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonitrile
CID 595327
2-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)acetamide
CID 118683549
4-ethyl-2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)-phenylmethyl]-3,5-dimethyl-1H-pyrrole
CID 101376426
tert-butyl 4-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2825670
4,6-diamino-5-ethyl-2-methylbenzene-1,3-dithiol
CID 123643667
(3-ethyl-2-methyl-1,5,6,7-tetrahydroindol-4-ylidene)hydrazine
CID 137183049
2-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole;hydrobromide
CID 132760546
3-(aminomethyl)-4,5-diethyl-6-methyl-1H-pyridin-2-one
CID 130346765
4-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 53249439
3-ethyl-2,4-dimethyl-5-[(4-methylpyrrol-2-ylidene)methyl]-1H-pyrrole
CID 170990909
2-ethyl-3,4,5-trimethyl-1H-pyrrole
CID 578993
(5Z)-2-[[3,4-diethyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrol-2-yl]methyl]-3,4-diethyl-5-[(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]pyrrole
CID 139120696

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol?
The IUPAC name of 4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol (CID 130010160) is 4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol.
What is the SMILES notation for 4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol?
The canonical SMILES for 4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol is CCc1c(C)[nH]c(S)c1C.
What is the InChIKey of 4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol?
The InChIKey is FBTVXVHXXQIMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-4-7-5(2)8(10)9-6(7)3/h9-10H,4H2,1-3H3.
What are the key properties of 4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol?
4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol has a molecular weight of 155.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,5-dimethyl-1H-pyrrole-2-thiol is sourced from PubChem (CID 130010160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).