ethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne

C12H25NS — CID 168998835

IUPACethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne
SMILESC#CC.CC.CCS/C=C(\C)CNC
InChIInChI=1S/C7H15NS.C3H4.C2H6/c1-4-9-6-7(2)5-8-3;1-3-2;1-2/h6,8H,4-5H2,1-3H3;1H,2H3;1-2H3/b7-6+;;
InChIKeyTXCBJTKOJNELEI-KMXZHCNGSA-N
MW215.41 g/mol
LogP3.53
Rot. Bonds4

About ethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne

ethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne (PubChem CID 168998835) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is ethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne.

Molecular Properties

Compound Nameethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne
PubChem CID168998835
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Nameethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne
SMILESC#CC.CC.CCS/C=C(\C)CNC
InChIInChI=1S/C7H15NS.C3H4.C2H6/c1-4-9-6-7(2)5-8-3;1-3-2;1-2/h6,8H,4-5H2,1-3H3;1H,2H3;1-2H3/b7-6+;;
InChIKeyTXCBJTKOJNELEI-KMXZHCNGSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne?
The IUPAC name of ethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne (CID 168998835) is ethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne.
What is the SMILES notation for ethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne?
The canonical SMILES for ethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne is C#CC.CC.CCS/C=C(\C)CNC.
What is the InChIKey of ethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne?
The InChIKey is TXCBJTKOJNELEI-KMXZHCNGSA-N. The full InChI is InChI=1S/C7H15NS.C3H4.C2H6/c1-4-9-6-7(2)5-8-3;1-3-2;1-2/h6,8H,4-5H2,1-3H3;1H,2H3;1-2H3/b7-6+;;.
What are the key properties of ethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne?
ethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne has a molecular weight of 215.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-ethylsulfanyl-N,2-dimethylprop-2-en-1-amine;prop-1-yne is sourced from PubChem (CID 168998835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).