N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine

C9H19NS2 — CID 154687101

IUPACN-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine
SMILESC=C(C)CCSSCCNCC
InChIInChI=1S/C9H19NS2/c1-4-10-6-8-12-11-7-5-9(2)3/h10H,2,4-8H2,1,3H3
InChIKeyUJPIQBLIORXULQ-UHFFFAOYSA-N
MW205.39 g/mol
LogP2.94
Rot. Bonds8

About N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine

N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine (PubChem CID 154687101) has the molecular formula C9H19NS2 and a molecular weight of 205.39 g/mol. Its IUPAC name is N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine
PubChem CID154687101
Molecular FormulaC9H19NS2
Molecular Weight205.39 g/mol
Exact Mass205.10
IUPAC NameN-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine
SMILESC=C(C)CCSSCCNCC
InChIInChI=1S/C9H19NS2/c1-4-10-6-8-12-11-7-5-9(2)3/h10H,2,4-8H2,1,3H3
InChIKeyUJPIQBLIORXULQ-UHFFFAOYSA-N
XLogP2.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine
CID 162735307
(2-Sulfanylideneethylsulfanylamino) 2-(3-methylbut-3-enylamino)ethanedithioate
CID 163426833
2-(2,3-Dimethylbut-3-en-2-yldisulfanyl)ethanamine
CID 164014382
(E)-N,2-dimethyl-3-[(E)-2-methylbut-1-enyl]sulfanylprop-2-en-1-amine
CID 170038534
2-(2,3-dimethylbut-3-en-2-yldisulfanyl)-N-methylethanamine
CID 177151310
2-methylidene-N-(2-methylsulfanylethyl)butan-1-amine
CID 66046183
3-methyl-N-(2-methylsulfanylethyl)but-3-en-1-amine
CID 114472312
3-methyl-N-(3-methylsulfanylpropyl)but-3-en-1-amine
CID 114472313
3-methyl-N-(2-methylsulfanylpropyl)but-3-en-1-amine
CID 114472550
3-methyl-N-(2-methyl-2-methylsulfanylpropyl)but-3-en-1-amine
CID 114472561
3-methyl-N-(4-methylsulfanylbutyl)but-3-en-1-amine
CID 114472574
3-methyl-N-(3-methylsulfanylbutyl)but-3-en-1-amine
CID 114472583

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine?
The IUPAC name of N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine (CID 154687101) is N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine.
What is the SMILES notation for N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine?
The canonical SMILES for N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine is C=C(C)CCSSCCNCC.
What is the InChIKey of N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine?
The InChIKey is UJPIQBLIORXULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS2/c1-4-10-6-8-12-11-7-5-9(2)3/h10H,2,4-8H2,1,3H3.
What are the key properties of N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine?
N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine has a molecular weight of 205.39 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-methylbut-3-enyldisulfanyl)ethanamine is sourced from PubChem (CID 154687101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).