ethane;1-(2-methylprop-1-enylamino)ethanethiol

C8H19NS — CID 156752003

IUPACethane;1-(2-methylprop-1-enylamino)ethanethiol
SMILESCC.CC(C)=CNC(C)S
InChIInChI=1S/C6H13NS.C2H6/c1-5(2)4-7-6(3)8;1-2/h4,6-8H,1-3H3;1-2H3
InChIKeyBIRPJEOQHIXFKP-UHFFFAOYSA-N
MW161.31 g/mol
LogP2.80
Rot. Bonds2

About ethane;1-(2-methylprop-1-enylamino)ethanethiol

ethane;1-(2-methylprop-1-enylamino)ethanethiol (PubChem CID 156752003) has the molecular formula C8H19NS and a molecular weight of 161.31 g/mol. Its IUPAC name is ethane;1-(2-methylprop-1-enylamino)ethanethiol.

Molecular Properties

Compound Nameethane;1-(2-methylprop-1-enylamino)ethanethiol
PubChem CID156752003
Molecular FormulaC8H19NS
Molecular Weight161.31 g/mol
Exact Mass161.12
IUPAC Nameethane;1-(2-methylprop-1-enylamino)ethanethiol
SMILESCC.CC(C)=CNC(C)S
InChIInChI=1S/C6H13NS.C2H6/c1-5(2)4-7-6(3)8;1-2/h4,6-8H,1-3H3;1-2H3
InChIKeyBIRPJEOQHIXFKP-UHFFFAOYSA-N
XLogP2.80
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 52.80
H-Bond Donors ≤ 52
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

(Z)-2-[[(Z)-2-aminoethenyl]amino]ethenethiol;2-methylprop-1-ene
CID 141768017
1-(Methylamino)ethanethiol;2-methylbut-2-ene
CID 141779951
N-methyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine
CID 162735307
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
2-(2-Methylprop-1-enylazaniumyl)ethanethiolate
CID 177430750

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-methylprop-1-enylamino)ethanethiol?
The IUPAC name of ethane;1-(2-methylprop-1-enylamino)ethanethiol (CID 156752003) is ethane;1-(2-methylprop-1-enylamino)ethanethiol.
What is the SMILES notation for ethane;1-(2-methylprop-1-enylamino)ethanethiol?
The canonical SMILES for ethane;1-(2-methylprop-1-enylamino)ethanethiol is CC.CC(C)=CNC(C)S.
What is the InChIKey of ethane;1-(2-methylprop-1-enylamino)ethanethiol?
The InChIKey is BIRPJEOQHIXFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS.C2H6/c1-5(2)4-7-6(3)8;1-2/h4,6-8H,1-3H3;1-2H3.
What are the key properties of ethane;1-(2-methylprop-1-enylamino)ethanethiol?
ethane;1-(2-methylprop-1-enylamino)ethanethiol has a molecular weight of 161.31 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-methylprop-1-enylamino)ethanethiol is sourced from PubChem (CID 156752003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).