2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid

C9H18N2OS — CID 87472659

IUPAC2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid
SMILESC=CCN(C)CCN(C)CC(=O)S
InChIInChI=1S/C9H18N2OS/c1-4-5-10(2)6-7-11(3)8-9(12)13/h4H,1,5-8H2,2-3H3,(H,12,13)
InChIKeyHTJQEZVFHYNFEA-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.49
Rot. Bonds7

About 2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid

2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid (PubChem CID 87472659) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid.

Molecular Properties

Compound Name2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid
PubChem CID87472659
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid
SMILESC=CCN(C)CCN(C)CC(=O)S
InChIInChI=1S/C9H18N2OS/c1-4-5-10(2)6-7-11(3)8-9(12)13/h4H,1,5-8H2,2-3H3,(H,12,13)
InChIKeyHTJQEZVFHYNFEA-UHFFFAOYSA-N
XLogP0.49
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid?
The IUPAC name of 2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid (CID 87472659) is 2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid.
What is the SMILES notation for 2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid?
The canonical SMILES for 2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid is C=CCN(C)CCN(C)CC(=O)S.
What is the InChIKey of 2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid?
The InChIKey is HTJQEZVFHYNFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-4-5-10(2)6-7-11(3)8-9(12)13/h4H,1,5-8H2,2-3H3,(H,12,13).
What are the key properties of 2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid?
2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid has a molecular weight of 202.32 g/mol, XLogP of 0.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[methyl(prop-2-enyl)amino]ethyl]amino]ethanethioic S-acid is sourced from PubChem (CID 87472659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).