2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid

C10H22N2OS — CID 87471634

IUPAC2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid
SMILESCN(CCC(C)(C)N(C)C)CC(=O)S
InChIInChI=1S/C10H22N2OS/c1-10(2,11(3)4)6-7-12(5)8-9(13)14/h6-8H2,1-5H3,(H,13,14)
InChIKeyDTTOBFWDILGAOK-UHFFFAOYSA-N
MW218.37 g/mol
LogP1.10
Rot. Bonds6

About 2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid

2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid (PubChem CID 87471634) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid
PubChem CID87471634
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid
SMILESCN(CCC(C)(C)N(C)C)CC(=O)S
InChIInChI=1S/C10H22N2OS/c1-10(2,11(3)4)6-7-12(5)8-9(13)14/h6-8H2,1-5H3,(H,13,14)
InChIKeyDTTOBFWDILGAOK-UHFFFAOYSA-N
XLogP1.10
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid?
The IUPAC name of 2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid (CID 87471634) is 2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid.
What is the SMILES notation for 2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid?
The canonical SMILES for 2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid is CN(CCC(C)(C)N(C)C)CC(=O)S.
What is the InChIKey of 2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid?
The InChIKey is DTTOBFWDILGAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-10(2,11(3)4)6-7-12(5)8-9(13)14/h6-8H2,1-5H3,(H,13,14).
What are the key properties of 2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid?
2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid has a molecular weight of 218.37 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-3-methylbutyl]-methylamino]ethanethioic S-acid is sourced from PubChem (CID 87471634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).