1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol

C8H13NO2S — CID 170821220

IUPAC1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol
SMILESCn1cccc1C(O)C(O)CS
InChIInChI=1S/C8H13NO2S/c1-9-4-2-3-6(9)8(11)7(10)5-12/h2-4,7-8,10-12H,5H2,1H3
InChIKeyIHHZCSWLMKLFDJ-UHFFFAOYSA-N
MW187.26 g/mol
LogP0.35
Rot. Bonds3

About 1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol

1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170821220) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170821220
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol
SMILESCn1cccc1C(O)C(O)CS
InChIInChI=1S/C8H13NO2S/c1-9-4-2-3-6(9)8(11)7(10)5-12/h2-4,7-8,10-12H,5H2,1H3
InChIKeyIHHZCSWLMKLFDJ-UHFFFAOYSA-N
XLogP0.35
TPSA45.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-(1-methylpyrrol-2-yl)propane-1,2-diol
CID 170829352
1-(1-methylpyrrol-2-yl)ethanethiol
CID 170267001
methoxy-(1-methylpyrrol-2-yl)methanol
CID 45087864
2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethanol
CID 14788370
(R)-(3,5-dimethylphenyl)-(1-methylpyrrol-2-yl)methanol
CID 97293069
1-(1-methylindol-3-yl)-3-sulfanylpropane-1,2-diol
CID 170821284
1-(4-phenylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820677
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820724
2-heptan-4-yl-1-methylpyrrole
CID 142001413
[hydroxy-(1-methylpyrrol-2-yl)methyl]phosphonic acid
CID 130694036
(1S,2R)-1-amino-3-methyl-1-(1-methylpyrrol-2-yl)butan-2-ol
CID 130718418
2-hydroxy-1,2-bis(1-methylpyrrol-2-yl)ethanone
CID 171976356

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol (CID 170821220) is 1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol is Cn1cccc1C(O)C(O)CS.
What is the InChIKey of 1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is IHHZCSWLMKLFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-9-4-2-3-6(9)8(11)7(10)5-12/h2-4,7-8,10-12H,5H2,1H3.
What are the key properties of 1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol?
1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 187.26 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170821220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).