2-(2-methylprop-1-enylazaniumyl)ethanethiolate

C6H13NS — CID 177430750

IUPAC2-(2-methylprop-1-enylazaniumyl)ethanethiolate
SMILESCC(C)=C[NH2+]CC[S-]
InChIInChI=1S/C6H13NS/c1-6(2)5-7-3-4-8/h5,7-8H,3-4H2,1-2H3
InChIKeyVHSLJYBNLFBGJP-UHFFFAOYSA-N
MW131.24 g/mol
LogP0.02
Rot. Bonds3

About 2-(2-methylprop-1-enylazaniumyl)ethanethiolate

2-(2-methylprop-1-enylazaniumyl)ethanethiolate (PubChem CID 177430750) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is 2-(2-methylprop-1-enylazaniumyl)ethanethiolate.

Molecular Properties

Compound Name2-(2-methylprop-1-enylazaniumyl)ethanethiolate
PubChem CID177430750
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC Name2-(2-methylprop-1-enylazaniumyl)ethanethiolate
SMILESCC(C)=C[NH2+]CC[S-]
InChIInChI=1S/C6H13NS/c1-6(2)5-7-3-4-8/h5,7-8H,3-4H2,1-2H3
InChIKeyVHSLJYBNLFBGJP-UHFFFAOYSA-N
XLogP0.02
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-methylpropenylamine
CID 12345756
N-(2-methylprop-1-enyl)ethanethioamide
CID 55286071
2-(Propa-1,2-dienylamino)ethanethiol
CID 118478895
N-methyl-1-(thietan-3-ylidene)methanamine
CID 141354920
Ethane;1-(2-methylprop-1-enylamino)ethanethiol
CID 156752003
2-(2-Methylprop-1-enylamino)ethanethiol
CID 101605956
1-(2-Methylprop-1-enylamino)ethanethiol
CID 154518883
1-[[(1E)-2,3-dimethylbuta-1,3-dienyl]amino]ethanethiol
CID 176957504

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-1-enylazaniumyl)ethanethiolate?
The IUPAC name of 2-(2-methylprop-1-enylazaniumyl)ethanethiolate (CID 177430750) is 2-(2-methylprop-1-enylazaniumyl)ethanethiolate.
What is the SMILES notation for 2-(2-methylprop-1-enylazaniumyl)ethanethiolate?
The canonical SMILES for 2-(2-methylprop-1-enylazaniumyl)ethanethiolate is CC(C)=C[NH2+]CC[S-].
What is the InChIKey of 2-(2-methylprop-1-enylazaniumyl)ethanethiolate?
The InChIKey is VHSLJYBNLFBGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-6(2)5-7-3-4-8/h5,7-8H,3-4H2,1-2H3.
What are the key properties of 2-(2-methylprop-1-enylazaniumyl)ethanethiolate?
2-(2-methylprop-1-enylazaniumyl)ethanethiolate has a molecular weight of 131.24 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-1-enylazaniumyl)ethanethiolate is sourced from PubChem (CID 177430750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).