(1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol

C10H19NS — CID 90212746

IUPAC(1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol
SMILESCN1C(C)(C)C=C(CS)C1(C)C
InChIInChI=1S/C10H19NS/c1-9(2)6-8(7-12)10(3,4)11(9)5/h6,12H,7H2,1-5H3
InChIKeySTDANOKPPKYBLN-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.35
Rot. Bonds1

About (1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol

(1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol (PubChem CID 90212746) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is (1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol.

Molecular Properties

Compound Name(1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol
PubChem CID90212746
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name(1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol
SMILESCN1C(C)(C)C=C(CS)C1(C)C
InChIInChI=1S/C10H19NS/c1-9(2)6-8(7-12)10(3,4)11(9)5/h6,12H,7H2,1-5H3
InChIKeySTDANOKPPKYBLN-UHFFFAOYSA-N
XLogP2.35
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol?
The IUPAC name of (1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol (CID 90212746) is (1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol.
What is the SMILES notation for (1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol?
The canonical SMILES for (1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol is CN1C(C)(C)C=C(CS)C1(C)C.
What is the InChIKey of (1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol?
The InChIKey is STDANOKPPKYBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-9(2)6-8(7-12)10(3,4)11(9)5/h6,12H,7H2,1-5H3.
What are the key properties of (1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol?
(1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol has a molecular weight of 185.34 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,2,5,5-pentamethylpyrrol-3-yl)methanethiol is sourced from PubChem (CID 90212746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).