N-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine

C10H21NS — CID 79178828

IUPACN-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine
SMILESC=C(C)C(CSCCC)NCC
InChIInChI=1S/C10H21NS/c1-5-7-12-8-10(9(3)4)11-6-2/h10-11H,3,5-8H2,1-2,4H3
InChIKeyQVGTWNINBAVRHH-UHFFFAOYSA-N
MW187.35 g/mol
LogP2.68
Rot. Bonds7

About N-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine

N-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine (PubChem CID 79178828) has the molecular formula C10H21NS and a molecular weight of 187.35 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine
PubChem CID79178828
Molecular FormulaC10H21NS
Molecular Weight187.35 g/mol
Exact Mass187.14
IUPAC NameN-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine
SMILESC=C(C)C(CSCCC)NCC
InChIInChI=1S/C10H21NS/c1-5-7-12-8-10(9(3)4)11-6-2/h10-11H,3,5-8H2,1-2,4H3
InChIKeyQVGTWNINBAVRHH-UHFFFAOYSA-N
XLogP2.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine?
The IUPAC name of N-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine (CID 79178828) is N-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine?
The canonical SMILES for N-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine is C=C(C)C(CSCCC)NCC.
What is the InChIKey of N-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine?
The InChIKey is QVGTWNINBAVRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NS/c1-5-7-12-8-10(9(3)4)11-6-2/h10-11H,3,5-8H2,1-2,4H3.
What are the key properties of N-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine?
N-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine has a molecular weight of 187.35 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-1-propylsulfanylbut-3-en-2-amine is sourced from PubChem (CID 79178828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).