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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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).