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

C12H25NOS — CID 82744856

IUPAC2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butane-1-thiol
SMILESCCC(CC)(CS)CN(C)C1CCOC1
InChIInChI=1S/C12H25NOS/c1-4-12(5-2,10-15)9-13(3)11-6-7-14-8-11/h11,15H,4-10H2,1-3H3
InChIKeyDKJFNARDRYYOIZ-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.44
Rot. Bonds6

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

2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butane-1-thiol (PubChem CID 82744856) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butane-1-thiol.

Molecular Properties

Compound Name2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butane-1-thiol
PubChem CID82744856
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butane-1-thiol
SMILESCCC(CC)(CS)CN(C)C1CCOC1
InChIInChI=1S/C12H25NOS/c1-4-12(5-2,10-15)9-13(3)11-6-7-14-8-11/h11,15H,4-10H2,1-3H3
InChIKeyDKJFNARDRYYOIZ-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

2,2-diethyl-N,N'-dimethyl-N'-(oxolan-3-yl)propane-1,3-diamine
CID 82743370
2,2-diethyl-N'-methyl-N'-(oxan-4-yl)propane-1,3-diamine
CID 62258589
2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butanoic acid
CID 82743302
2-ethyl-N,N',2-trimethyl-N'-(oxolan-3-yl)propane-1,3-diamine
CID 82744251
N,2-diethyl-N',2-dimethyl-N'-(oxolan-3-yl)propane-1,3-diamine
CID 82744178
N,N'-dimethyl-N,N'-bis[(3S)-oxolan-3-yl]but-2-yne-1,4-diamine
CID 124729941
N-butyl-N-methyloxolan-3-amine
CID 154189060
[1-[[methyl(oxolan-3-yl)amino]methyl]cyclopropyl]methanethiol
CID 82744739
2-[methyl(oxolan-3-yl)amino]acetaldehyde
CID 82742163
(3S)-N-methyl-N-(2-methylpropyl)oxolan-3-amine
CID 171514962
N-[2-(bromomethyl)-2-propylpentyl]-N-methyloxan-4-amine
CID 65004978
(2S)-1-[methyl(oxolan-3-yl)amino]propan-2-ol
CID 103935293

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butane-1-thiol?
The IUPAC name of 2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butane-1-thiol (CID 82744856) is 2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butane-1-thiol.
What is the SMILES notation for 2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butane-1-thiol?
The canonical SMILES for 2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butane-1-thiol is CCC(CC)(CS)CN(C)C1CCOC1.
What is the InChIKey of 2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butane-1-thiol?
The InChIKey is DKJFNARDRYYOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-4-12(5-2,10-15)9-13(3)11-6-7-14-8-11/h11,15H,4-10H2,1-3H3.
What are the key properties of 2-ethyl-2-[[methyl(oxolan-3-yl)amino]methyl]butane-1-thiol?
2-ethyl-2-[[methyl(oxolan-3-yl)amino]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-[[methyl(oxolan-3-yl)amino]methyl]butane-1-thiol is sourced from PubChem (CID 82744856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).