N-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine

C9H19NS — CID 79178178

IUPACN-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine
SMILESC=C(C)C(CSCC)NCC
InChIInChI=1S/C9H19NS/c1-5-10-9(8(3)4)7-11-6-2/h9-10H,3,5-7H2,1-2,4H3
InChIKeyMEBACOKTKXEDAD-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.29
Rot. Bonds6

About N-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine

N-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine (PubChem CID 79178178) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is N-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine.

Molecular Properties

Compound NameN-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine
PubChem CID79178178
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC NameN-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine
SMILESC=C(C)C(CSCC)NCC
InChIInChI=1S/C9H19NS/c1-5-10-9(8(3)4)7-11-6-2/h9-10H,3,5-7H2,1-2,4H3
InChIKeyMEBACOKTKXEDAD-UHFFFAOYSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine?
The IUPAC name of N-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine (CID 79178178) is N-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine.
What is the SMILES notation for N-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine?
The canonical SMILES for N-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine is C=C(C)C(CSCC)NCC.
What is the InChIKey of N-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine?
The InChIKey is MEBACOKTKXEDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-5-10-9(8(3)4)7-11-6-2/h9-10H,3,5-7H2,1-2,4H3.
What are the key properties of N-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine?
N-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine has a molecular weight of 173.32 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-ethylsulfanyl-3-methylbut-3-en-2-amine is sourced from PubChem (CID 79178178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).