2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol

C8H13NS — CID 116866465

IUPAC2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol
SMILESCC(C)(CS)c1ccc[nH]1
InChIInChI=1S/C8H13NS/c1-8(2,6-10)7-4-3-5-9-7/h3-5,9-10H,6H2,1-2H3
InChIKeyHRLIBJAARLXECC-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.22
Rot. Bonds2

About 2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol

2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol (PubChem CID 116866465) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol.

Molecular Properties

Compound Name2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol
PubChem CID116866465
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol
SMILESCC(C)(CS)c1ccc[nH]1
InChIInChI=1S/C8H13NS/c1-8(2,6-10)7-4-3-5-9-7/h3-5,9-10H,6H2,1-2H3
InChIKeyHRLIBJAARLXECC-UHFFFAOYSA-N
XLogP2.22
TPSA15.79 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol?
The IUPAC name of 2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol (CID 116866465) is 2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol.
What is the SMILES notation for 2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol?
The canonical SMILES for 2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol is CC(C)(CS)c1ccc[nH]1.
What is the InChIKey of 2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol?
The InChIKey is HRLIBJAARLXECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-8(2,6-10)7-4-3-5-9-7/h3-5,9-10H,6H2,1-2H3.
What are the key properties of 2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol?
2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol has a molecular weight of 155.27 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol is sourced from PubChem (CID 116866465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).