2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol

C12H25NOS — CID 114802743

IUPAC2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol
SMILESCC(C)C(CS)CN1CCC(CCO)C1
InChIInChI=1S/C12H25NOS/c1-10(2)12(9-15)8-13-5-3-11(7-13)4-6-14/h10-12,14-15H,3-9H2,1-2H3
InChIKeyPJOZVFFPQMFOEQ-UHFFFAOYSA-N
MW231.40 g/mol
LogP1.89
Rot. Bonds6

About 2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol

2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol (PubChem CID 114802743) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol.

Molecular Properties

Compound Name2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol
PubChem CID114802743
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol
SMILESCC(C)C(CS)CN1CCC(CCO)C1
InChIInChI=1S/C12H25NOS/c1-10(2)12(9-15)8-13-5-3-11(7-13)4-6-14/h10-12,14-15H,3-9H2,1-2H3
InChIKeyPJOZVFFPQMFOEQ-UHFFFAOYSA-N
XLogP1.89
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-methylpropyl)pyrrolidin-3-yl]ethanol
CID 83981105
2-[1-(2-ethylbutyl)pyrrolidin-3-yl]ethanol
CID 115875415
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropanoic acid
CID 114798284
2-[1-(3-methyl-5-sulfanylpentyl)pyrrolidin-3-yl]ethanol
CID 114802751
2-[(3-methoxypyrrolidin-1-yl)methyl]-3-methylbutane-1-thiol
CID 103541631
2-[1-(2-ethylhexyl)pyrrolidin-3-yl]ethanol
CID 104627914
3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-methylpropanehydrazide
CID 114801954
2-amino-3-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propanamide
CID 114798245
2-[1-(2-cyclopropylethyl)pyrrolidin-3-yl]ethanol
CID 115665613
ethyl 3-hydroxy-4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]butanoate
CID 114798276
[1-[2-(aminomethyl)-3-methylbutyl]piperidin-4-yl]methanol
CID 107443355
[1-(2,3,3-trimethylbutyl)pyrrolidin-3-yl]methanol
CID 83146581

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol?
The IUPAC name of 2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol (CID 114802743) is 2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol.
What is the SMILES notation for 2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol?
The canonical SMILES for 2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol is CC(C)C(CS)CN1CCC(CCO)C1.
What is the InChIKey of 2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol?
The InChIKey is PJOZVFFPQMFOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-10(2)12(9-15)8-13-5-3-11(7-13)4-6-14/h10-12,14-15H,3-9H2,1-2H3.
What are the key properties of 2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol?
2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol has a molecular weight of 231.40 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-methyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-yl]ethanol is sourced from PubChem (CID 114802743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).