2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol

C13H27NO2S — CID 103541667

IUPAC2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol
SMILESCCC(CC)(CS)CN1CC(OC)C(OC)C1
InChIInChI=1S/C13H27NO2S/c1-5-13(6-2,10-17)9-14-7-11(15-3)12(8-14)16-4/h11-12,17H,5-10H2,1-4H3
InChIKeySECDJPRDPNWMBK-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.07
Rot. Bonds7

About 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol

2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol (PubChem CID 103541667) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol.

Molecular Properties

Compound Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol
PubChem CID103541667
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol
SMILESCCC(CC)(CS)CN1CC(OC)C(OC)C1
InChIInChI=1S/C13H27NO2S/c1-5-13(6-2,10-17)9-14-7-11(15-3)12(8-14)16-4/h11-12,17H,5-10H2,1-4H3
InChIKeySECDJPRDPNWMBK-UHFFFAOYSA-N
XLogP2.07
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-Ethyl-2-(sulfanylmethyl)butyl]-methylamino]-3-methoxypropan-2-ol
CID 80015413
2-Ethyl-2-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]butane-1-thiol
CID 80020875
2-[2-(3,3-Diethylpyrrolidin-1-yl)ethoxy]ethanethiol
CID 80196764
[1-[(3-Methoxypyrrolidin-1-yl)methyl]cyclopropyl]methanethiol
CID 103541621
3-(3-Methoxypyrrolidin-1-yl)-2,2-dimethylpropane-1-thiol
CID 103541626
[4-[(3-Methoxypyrrolidin-1-yl)methyl]oxan-4-yl]methanethiol
CID 103541627
2-[(3-Methoxypyrrolidin-1-yl)methyl]-2-propylpentane-1-thiol
CID 103541628
[1-[(3-Methoxypyrrolidin-1-yl)methyl]cyclobutyl]methanethiol
CID 103541630
2-[(3-Methoxypyrrolidin-1-yl)methyl]-3,3-dimethylbutane-1-thiol
CID 103541636
5-(3-Methoxypyrrolidin-1-yl)-3-methylpentane-1-thiol
CID 103541637
[1-[(3-Methoxypyrrolidin-1-yl)methyl]cyclopentyl]methanethiol
CID 103541642
2-Ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol
CID 103541643

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol?
The IUPAC name of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol (CID 103541667) is 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol.
What is the SMILES notation for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol?
The canonical SMILES for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol is CCC(CC)(CS)CN1CC(OC)C(OC)C1.
What is the InChIKey of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol?
The InChIKey is SECDJPRDPNWMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-5-13(6-2,10-17)9-14-7-11(15-3)12(8-14)16-4/h11-12,17H,5-10H2,1-4H3.
What are the key properties of 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol?
2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol has a molecular weight of 261.43 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2-ethylbutane-1-thiol is sourced from PubChem (CID 103541667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).