[3,3-dimethylbutyl(methyl)amino]methanethiol

C8H19NS — CID 115228352

IUPAC[3,3-dimethylbutyl(methyl)amino]methanethiol
SMILESCN(CS)CCC(C)(C)C
InChIInChI=1S/C8H19NS/c1-8(2,3)5-6-9(4)7-10/h10H,5-7H2,1-4H3
InChIKeyHUBYBLWUEQGTBJ-UHFFFAOYSA-N
MW161.31 g/mol
LogP2.24
Rot. Bonds3

About [3,3-dimethylbutyl(methyl)amino]methanethiol

[3,3-dimethylbutyl(methyl)amino]methanethiol (PubChem CID 115228352) has the molecular formula C8H19NS and a molecular weight of 161.31 g/mol. Its IUPAC name is [3,3-dimethylbutyl(methyl)amino]methanethiol.

Molecular Properties

Compound Name[3,3-dimethylbutyl(methyl)amino]methanethiol
PubChem CID115228352
Molecular FormulaC8H19NS
Molecular Weight161.31 g/mol
Exact Mass161.12
IUPAC Name[3,3-dimethylbutyl(methyl)amino]methanethiol
SMILESCN(CS)CCC(C)(C)C
InChIInChI=1S/C8H19NS/c1-8(2,3)5-6-9(4)7-10/h10H,5-7H2,1-4H3
InChIKeyHUBYBLWUEQGTBJ-UHFFFAOYSA-N
XLogP2.24
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N,3,3-Tetramethylbutylamine
CID 19033341
N,N,2,2-tetramethylbutan-1-amine
CID 18730729
N-(3,3-dimethylbutyl)-N-methylmethanethioamide
CID 53699875
N-(3,3-dimethylbutyl)-N-ethylmethanethioamide
CID 53711171
N-(2,2-dimethylbutyl)-N-methylmethanethioamide
CID 53712338
2,2-Dimethylbutyl(trimethyl)azanium
CID 53869132
N-(2,2-dimethylbutyl)-N-ethylmethanethioamide
CID 54135748
3,3-Dimethylbutyl(trimethyl)azanium
CID 58974852
CID 59403180
CID 59403180
2,2-Dimethylbutyl(trimethyl)azanium
CID 91415048
ethane;N,N,2,2-tetramethylbutan-1-amine
CID 142891087
ethane;N,N,3,3-tetramethylbutan-1-amine
CID 143368980

Frequently Asked Questions

What is the IUPAC name of [3,3-dimethylbutyl(methyl)amino]methanethiol?
The IUPAC name of [3,3-dimethylbutyl(methyl)amino]methanethiol (CID 115228352) is [3,3-dimethylbutyl(methyl)amino]methanethiol.
What is the SMILES notation for [3,3-dimethylbutyl(methyl)amino]methanethiol?
The canonical SMILES for [3,3-dimethylbutyl(methyl)amino]methanethiol is CN(CS)CCC(C)(C)C.
What is the InChIKey of [3,3-dimethylbutyl(methyl)amino]methanethiol?
The InChIKey is HUBYBLWUEQGTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NS/c1-8(2,3)5-6-9(4)7-10/h10H,5-7H2,1-4H3.
What are the key properties of [3,3-dimethylbutyl(methyl)amino]methanethiol?
[3,3-dimethylbutyl(methyl)amino]methanethiol has a molecular weight of 161.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-dimethylbutyl(methyl)amino]methanethiol is sourced from PubChem (CID 115228352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).