[5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol

C8H17NOS — CID 170958225

IUPAC[5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol
SMILESCC1CC(CO)CN1CCS
InChIInChI=1S/C8H17NOS/c1-7-4-8(6-10)5-9(7)2-3-11/h7-8,10-11H,2-6H2,1H3
InChIKeyKHSLEBRWGHRWKE-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.62
Rot. Bonds3

About [5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol

[5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol (PubChem CID 170958225) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is [5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol
PubChem CID170958225
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name[5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol
SMILESCC1CC(CO)CN1CCS
InChIInChI=1S/C8H17NOS/c1-7-4-8(6-10)5-9(7)2-3-11/h7-8,10-11H,2-6H2,1H3
InChIKeyKHSLEBRWGHRWKE-UHFFFAOYSA-N
XLogP0.62
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol (CID 170958225) is [5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol is CC1CC(CO)CN1CCS.
What is the InChIKey of [5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol?
The InChIKey is KHSLEBRWGHRWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-7-4-8(6-10)5-9(7)2-3-11/h7-8,10-11H,2-6H2,1H3.
What are the key properties of [5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol?
[5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol has a molecular weight of 175.30 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-(2-sulfanylethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 170958225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).