2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol

C14H29NOS — CID 103541628

IUPAC2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol
SMILESCCCC(CS)(CCC)CN1CCC(OC)C1
InChIInChI=1S/C14H29NOS/c1-4-7-14(12-17,8-5-2)11-15-9-6-13(10-15)16-3/h13,17H,4-12H2,1-3H3
InChIKeySUTDOJLSCDBEMO-UHFFFAOYSA-N
MW259.46 g/mol
LogP3.22
Rot. Bonds8

About 2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol

2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol (PubChem CID 103541628) has the molecular formula C14H29NOS and a molecular weight of 259.46 g/mol. Its IUPAC name is 2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol.

Molecular Properties

Compound Name2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol
PubChem CID103541628
Molecular FormulaC14H29NOS
Molecular Weight259.46 g/mol
Exact Mass259.20
IUPAC Name2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol
SMILESCCCC(CS)(CCC)CN1CCC(OC)C1
InChIInChI=1S/C14H29NOS/c1-4-7-14(12-17,8-5-2)11-15-9-6-13(10-15)16-3/h13,17H,4-12H2,1-3H3
InChIKeySUTDOJLSCDBEMO-UHFFFAOYSA-N
XLogP3.22
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 53.22
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-Propyl-2-(sulfanylmethyl)pentyl]pyrrolidin-3-ol
CID 80007155
2-[[2-Ethoxyethyl(ethyl)amino]methyl]-2-propylpentane-1-thiol
CID 80007847
[1-[[2-Ethoxyethyl(ethyl)amino]methyl]cyclopentyl]methanethiol
CID 80008398
[1-[[Bis(2-methoxyethyl)amino]methyl]cyclopentyl]methanethiol
CID 80015752
2-[[Bis(2-methoxyethyl)amino]methyl]-2-propylpentane-1-thiol
CID 80016116
2-[[3-(Methoxymethyl)pyrrolidin-1-yl]methyl]-2-propylpentane-1-thiol
CID 80016659
[1-[[2-Methoxyethyl(methyl)amino]methyl]cyclopentyl]methanethiol
CID 80016969
2-[[2-Methoxyethyl(methyl)amino]methyl]-2-propylpentane-1-thiol
CID 80017210
2-[(2,6-Dimethylmorpholin-4-yl)methyl]-2-propylpentane-1-thiol
CID 80018124
2-[(2-Methylmorpholin-4-yl)methyl]-2-propylpentane-1-thiol
CID 80018236
2-[[2-Methoxyethyl(3-methoxypropyl)amino]methyl]-2-propylpentane-1-thiol
CID 80019039
[1-[[2-Methoxyethyl(2-methylpropyl)amino]methyl]cyclopentyl]methanethiol
CID 80019104

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol?
The IUPAC name of 2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol (CID 103541628) is 2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol.
What is the SMILES notation for 2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol?
The canonical SMILES for 2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol is CCCC(CS)(CCC)CN1CCC(OC)C1.
What is the InChIKey of 2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol?
The InChIKey is SUTDOJLSCDBEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NOS/c1-4-7-14(12-17,8-5-2)11-15-9-6-13(10-15)16-3/h13,17H,4-12H2,1-3H3.
What are the key properties of 2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol?
2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol has a molecular weight of 259.46 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol is sourced from PubChem (CID 103541628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).