2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine

C9H17NOS2 — CID 146433508

IUPAC2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine
SMILESCC#CCOCSSC(C)(C)CN
InChIInChI=1S/C9H17NOS2/c1-4-5-6-11-8-12-13-9(2,3)7-10/h6-8,10H2,1-3H3
InChIKeyLISGZRKVTNVWHZ-UHFFFAOYSA-N
MW219.37 g/mol
LogP2.10
Rot. Bonds6

About 2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine

2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine (PubChem CID 146433508) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is 2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine
PubChem CID146433508
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine
SMILESCC#CCOCSSC(C)(C)CN
InChIInChI=1S/C9H17NOS2/c1-4-5-6-11-8-12-13-9(2,3)7-10/h6-8,10H2,1-3H3
InChIKeyLISGZRKVTNVWHZ-UHFFFAOYSA-N
XLogP2.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(prop-2-ynoxymethyldisulfanyl)propan-1-amine
CID 145286023
2-(2-aminoethyldisulfanyl)-2-methylpropan-1-amine
CID 121369625
2-(but-2-ynoxymethyldisulfanyl)-N,2-dimethylpropan-1-amine;[[(2R,5S)-3-ethoxy-5-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 167618678
1-(1,1-difluoroethoxy)but-2-yne
CID 90125016
[3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
CID 170111240
5-ethoxy-2-methylpent-3-yn-2-amine
CID 21078414
1-[2-[2-(4-but-2-ynoxybut-2-ynoxy)ethoxy]ethoxy]-4-methoxybut-2-yne
CID 134887594
N'-but-2-ynyl-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79668207
2-but-2-ynyl-2-fluoropropane-1,3-diamine
CID 122239559
N-[(2-methylpropan-2-yl)oxy]but-2-yn-1-amine
CID 82724216
4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine
CID 116643309
(3-methoxy-2,2-dimethyloct-6-yn-4-yl)hydrazine
CID 105273383

Frequently Asked Questions

What is the IUPAC name of 2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine?
The IUPAC name of 2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine (CID 146433508) is 2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine.
What is the SMILES notation for 2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine?
The canonical SMILES for 2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine is CC#CCOCSSC(C)(C)CN.
What is the InChIKey of 2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine?
The InChIKey is LISGZRKVTNVWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-4-5-6-11-8-12-13-9(2,3)7-10/h6-8,10H2,1-3H3.
What are the key properties of 2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine?
2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine has a molecular weight of 219.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-2-ynoxymethyldisulfanyl)-2-methylpropan-1-amine is sourced from PubChem (CID 146433508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).