1H-pyrrol-2-ylmethanethiol

C5H7NS — CID 55286257

IUPAC1H-pyrrol-2-ylmethanethiol
SMILESSCc1ccc[nH]1
InChIInChI=1S/C5H7NS/c7-4-5-2-1-3-6-5/h1-3,6-7H,4H2
InChIKeyCQUBHIHDNURCMT-UHFFFAOYSA-N
MW113.18 g/mol
LogP1.44
Rot. Bonds1

About 1H-pyrrol-2-ylmethanethiol

1H-pyrrol-2-ylmethanethiol (PubChem CID 55286257) has the molecular formula C5H7NS and a molecular weight of 113.18 g/mol. Its IUPAC name is 1H-pyrrol-2-ylmethanethiol.

Molecular Properties

Compound Name1H-pyrrol-2-ylmethanethiol
PubChem CID55286257
Molecular FormulaC5H7NS
Molecular Weight113.18 g/mol
Exact Mass113.03
IUPAC Name1H-pyrrol-2-ylmethanethiol
SMILESSCc1ccc[nH]1
InChIInChI=1S/C5H7NS/c7-4-5-2-1-3-6-5/h1-3,6-7H,4H2
InChIKeyCQUBHIHDNURCMT-UHFFFAOYSA-N
XLogP1.44
TPSA15.79 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.18
LogP ≤ 51.44
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

2-Pyridinemethanethiol
CID 256071
2-Methylpyrrole
CID 12489
2,4-Dimethylpyrrole
CID 39539
dimethyl[(1H-pyrrol-2-yl)methyl]amine
CID 260796
Pyrrole-2-carbonitrile
CID 138277
2-Ethylpyrrole
CID 137075
methyl[(1-methyl-1H-pyrrol-2-yl)methyl]amine
CID 1096385
2-tert-butyl-1H-pyrrole
CID 220945
2,3-Dimethyl-1H-pyrrole
CID 39538
N-methyl,N-(propargyl),N-(pyrrol-2-ylmethyl)amine
CID 10464479
N-(propargyl),N-(pyrrol-2-ylmethyl)amine
CID 16110306
2-(1H-pyrrol-2-ylmethylene)malononitrile
CID 2795373

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-2-ylmethanethiol?
The IUPAC name of 1H-pyrrol-2-ylmethanethiol (CID 55286257) is 1H-pyrrol-2-ylmethanethiol.
What is the SMILES notation for 1H-pyrrol-2-ylmethanethiol?
The canonical SMILES for 1H-pyrrol-2-ylmethanethiol is SCc1ccc[nH]1.
What is the InChIKey of 1H-pyrrol-2-ylmethanethiol?
The InChIKey is CQUBHIHDNURCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NS/c7-4-5-2-1-3-6-5/h1-3,6-7H,4H2.
What are the key properties of 1H-pyrrol-2-ylmethanethiol?
1H-pyrrol-2-ylmethanethiol has a molecular weight of 113.18 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrol-2-ylmethanethiol is sourced from PubChem (CID 55286257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).