5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol

C11H23NOS — CID 103541637

IUPAC5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol
SMILESCOC1CCN(CCC(C)CCS)C1
InChIInChI=1S/C11H23NOS/c1-10(5-8-14)3-6-12-7-4-11(9-12)13-2/h10-11,14H,3-9H2,1-2H3
InChIKeyURXMRNGZYPCQOF-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.05
Rot. Bonds6

About 5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol

5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol (PubChem CID 103541637) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol.

Molecular Properties

Compound Name5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol
PubChem CID103541637
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol
SMILESCOC1CCN(CCC(C)CCS)C1
InChIInChI=1S/C11H23NOS/c1-10(5-8-14)3-6-12-7-4-11(9-12)13-2/h10-11,14H,3-9H2,1-2H3
InChIKeyURXMRNGZYPCQOF-UHFFFAOYSA-N
XLogP2.05
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-Methoxyethyl)pyrrolidin-3-yl]methanethiol
CID 20622922
3-Ethyl-4-methoxy-1-methylpyrrolidine
CID 58944862
(3R,4S)-3-ethyl-1-methyl-4-(2-methylsulfanylpropan-2-yloxy)pyrrolidine
CID 139364603
Ethane;[1-(2-methoxyethyl)pyrrolidin-3-yl]methanethiol
CID 141927396
(3R,4S)-3-ethyl-4-methoxy-1-methylpyrrolidine
CID 156843612
(4S)-3-ethyl-4-methoxy-1-methylpyrrolidine
CID 166649369
5-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol
CID 167242915
5-[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol
CID 167243371
(2S)-5-[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]oxypentane-2-thiol
CID 167243580
[3-(3-Methylbutoxy)pyrrolidin-1-yl]methanethiol
CID 171799973
1-(3-Methyl-5-sulfanylpentyl)pyrrolidin-3-ol
CID 80007267
1-[2-(Sulfanylmethyl)pentyl]pyrrolidin-3-ol
CID 80007837

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol?
The IUPAC name of 5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol (CID 103541637) is 5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol.
What is the SMILES notation for 5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol?
The canonical SMILES for 5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol is COC1CCN(CCC(C)CCS)C1.
What is the InChIKey of 5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol?
The InChIKey is URXMRNGZYPCQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-10(5-8-14)3-6-12-7-4-11(9-12)13-2/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol?
5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol has a molecular weight of 217.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol is sourced from PubChem (CID 103541637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).