4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol

C7H15NO2S — CID 130203945

IUPAC4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol
SMILESCC(S)N1CC(O)C(CO)C1
InChIInChI=1S/C7H15NO2S/c1-5(11)8-2-6(4-9)7(10)3-8/h5-7,9-11H,2-4H2,1H3
InChIKeyGKDPAUWIAQTJDZ-UHFFFAOYSA-N
MW177.27 g/mol
LogP-0.45
Rot. Bonds2

About 4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol

4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol (PubChem CID 130203945) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol
PubChem CID130203945
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol
SMILESCC(S)N1CC(O)C(CO)C1
InChIInChI=1S/C7H15NO2S/c1-5(11)8-2-6(4-9)7(10)3-8/h5-7,9-11H,2-4H2,1H3
InChIKeyGKDPAUWIAQTJDZ-UHFFFAOYSA-N
XLogP-0.45
TPSA43.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol?
The IUPAC name of 4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol (CID 130203945) is 4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol.
What is the SMILES notation for 4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol?
The canonical SMILES for 4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol is CC(S)N1CC(O)C(CO)C1.
What is the InChIKey of 4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol?
The InChIKey is GKDPAUWIAQTJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-5(11)8-2-6(4-9)7(10)3-8/h5-7,9-11H,2-4H2,1H3.
What are the key properties of 4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol?
4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol has a molecular weight of 177.27 g/mol, XLogP of -0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-(1-sulfanylethyl)pyrrolidin-3-ol is sourced from PubChem (CID 130203945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).