3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol

C13H29NOS — CID 81062955

IUPAC3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol
SMILESCC(C)OCCN(C)CC(CS)C(C)(C)C
InChIInChI=1S/C13H29NOS/c1-11(2)15-8-7-14(6)9-12(10-16)13(3,4)5/h11-12,16H,7-10H2,1-6H3
InChIKeyFOCDKOXMHKXELU-UHFFFAOYSA-N
MW247.45 g/mol
LogP2.94
Rot. Bonds7

About 3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol

3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol (PubChem CID 81062955) has the molecular formula C13H29NOS and a molecular weight of 247.45 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol.

Molecular Properties

Compound Name3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol
PubChem CID81062955
Molecular FormulaC13H29NOS
Molecular Weight247.45 g/mol
Exact Mass247.20
IUPAC Name3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol
SMILESCC(C)OCCN(C)CC(CS)C(C)(C)C
InChIInChI=1S/C13H29NOS/c1-11(2)15-8-7-14(6)9-12(10-16)13(3,4)5/h11-12,16H,7-10H2,1-6H3
InChIKeyFOCDKOXMHKXELU-UHFFFAOYSA-N
XLogP2.94
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.45
LogP ≤ 52.94
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

(2S)-1-[methyl(2-propan-2-yloxyethyl)amino]propan-2-ol
CID 103935283
2-N-ethyl-1-N,3,3-trimethyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine
CID 81055398
2,2-dimethoxy-N-methyl-N-(2-propan-2-yloxyethyl)ethanamine
CID 81057838
1-N,2-dimethyl-1-N-(2-propan-2-yloxyethyl)propane-1,2-diamine
CID 81055039
2-methyl-3-[methyl(2-propan-2-yloxyethyl)amino]propan-1-ol
CID 115665678
2,2,2-trifluoro-N-methyl-N-(2-propan-2-yloxyethyl)ethanamine
CID 166728027
1-bromo-3-[methyl(2-propan-2-yloxyethyl)amino]propan-2-ol
CID 112561816
3-bromo-N,2,2-trimethyl-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 81062792
2-methyl-2-(methylamino)-3-[methyl(2-propan-2-yloxyethyl)amino]propan-1-ol
CID 81065082
2-amino-3-[methyl(2-propan-2-yloxyethyl)amino]propanamide
CID 81062306
2,2-dimethyl-3-[methyl(2-propan-2-yloxyethyl)amino]propanoic acid
CID 81057064
1-(2-aminophenyl)-2-[methyl(2-propan-2-yloxyethyl)amino]ethanol
CID 81058667

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol?
The IUPAC name of 3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol (CID 81062955) is 3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol.
What is the SMILES notation for 3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol?
The canonical SMILES for 3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol is CC(C)OCCN(C)CC(CS)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol?
The InChIKey is FOCDKOXMHKXELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NOS/c1-11(2)15-8-7-14(6)9-12(10-16)13(3,4)5/h11-12,16H,7-10H2,1-6H3.
What are the key properties of 3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol?
3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol has a molecular weight of 247.45 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]butane-1-thiol is sourced from PubChem (CID 81062955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).