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

C12H25NOS — CID 103541643

IUPAC2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol
SMILESCCC(CC)(CS)CN1CCC(OC)C1
InChIInChI=1S/C12H25NOS/c1-4-12(5-2,10-15)9-13-7-6-11(8-13)14-3/h11,15H,4-10H2,1-3H3
InChIKeyNLHLWAMFSHSDTH-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.44
Rot. Bonds6

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

2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol (PubChem CID 103541643) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol.

Molecular Properties

Compound Name2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol
PubChem CID103541643
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol
SMILESCCC(CC)(CS)CN1CCC(OC)C1
InChIInChI=1S/C12H25NOS/c1-4-12(5-2,10-15)9-13-7-6-11(8-13)14-3/h11,15H,4-10H2,1-3H3
InChIKeyNLHLWAMFSHSDTH-UHFFFAOYSA-N
XLogP2.44
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.44
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-Ethyl-2-(sulfanylmethyl)butyl]pyrrolidin-3-ol
CID 80007153
2-[[2-Ethoxyethyl(ethyl)amino]methyl]-2-ethylbutane-1-thiol
CID 80008562
2-[[Bis(2-methoxyethyl)amino]methyl]-2-ethylbutane-1-thiol
CID 80015993
2-Ethyl-2-[[2-methoxyethyl(methyl)amino]methyl]butane-1-thiol
CID 80017088
2-Ethyl-2-[[2-methoxyethyl(2-methylpropyl)amino]methyl]butane-1-thiol
CID 80019227
2-Ethyl-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]butane-1-thiol
CID 80019267
2-Ethyl-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]butane-1-thiol
CID 80019324
2-Ethyl-2-[[ethyl(oxolan-2-ylmethyl)amino]methyl]butane-1-thiol
CID 80019600
2-Ethyl-2-[[ethyl(2-methoxyethyl)amino]methyl]butane-1-thiol
CID 80020505
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
2-[2-(3,3-Dimethylpyrrolidin-1-yl)ethoxy]ethanethiol
CID 80197326

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol?
The IUPAC name of 2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol (CID 103541643) is 2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol.
What is the SMILES notation for 2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol?
The canonical SMILES for 2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol is CCC(CC)(CS)CN1CCC(OC)C1.
What is the InChIKey of 2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol?
The InChIKey is NLHLWAMFSHSDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-4-12(5-2,10-15)9-13-7-6-11(8-13)14-3/h11,15H,4-10H2,1-3H3.
What are the key properties of 2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol?
2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol has a molecular weight of 231.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(3-methoxypyrrolidin-1-yl)methyl]butane-1-thiol is sourced from PubChem (CID 103541643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).