2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium

C9H14NOS+ — CID 146668269

IUPAC2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium
SMILESC#CC[N+](C)(CC#C)CCSO
InChIInChI=1S/C9H13NOS/c1-4-6-10(3,7-5-2)8-9-12-11/h1-2H,6-9H2,3H3/p+1
InChIKeyPTHLQUFMECRVBJ-UHFFFAOYSA-O
MW184.28 g/mol
LogP0.91
Rot. Bonds5

About 2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium

2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium (PubChem CID 146668269) has the molecular formula C9H14NOS+ and a molecular weight of 184.28 g/mol. Its IUPAC name is 2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium.

Molecular Properties

Compound Name2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium
PubChem CID146668269
Molecular FormulaC9H14NOS+
Molecular Weight184.28 g/mol
Exact Mass184.08
IUPAC Name2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium
SMILESC#CC[N+](C)(CC#C)CCSO
InChIInChI=1S/C9H13NOS/c1-4-6-10(3,7-5-2)8-9-12-11/h1-2H,6-9H2,3H3/p+1
InChIKeyPTHLQUFMECRVBJ-UHFFFAOYSA-O
XLogP0.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

but-3-ynyl-methyl-bis(prop-2-ynyl)azanium
CID 58942789
methyl-bis(prop-2-ynyl)-(2-sulfoethyl)azanium
CID 146629606
2-hydroxyethyl-methyl-propyl-prop-2-ynylazanium
CID 134553320
(S)-fluoromethyl-(2-hydroxyethyl)-methyl-prop-2-ynylazanium iodide
CID 146629336
[(1S,2R)-2-hydroxycyclopropyl]-dimethyl-prop-2-ynylazanium
CID 160919925
2-hydroxyprop-2-enyl-dimethyl-prop-2-ynylazanium
CID 155792295
bis(2-hydroxyethyl)-[2-(2-hydroxyethyl-methyl-propylazaniumyl)ethyl]-methylazanium
CID 159063844
2-[dimethyl(prop-2-ynyl)azaniumyl]ethyl-hydroxyphosphinate
CID 172696241
2-acetyloxyethyl-dimethyl-prop-2-ynylazanium
CID 546954
dimethyl-octadecyl-prop-2-ynylazanium
CID 14625652
3-ethyl-N-(3-hydroxysulfanylpropyl)pent-1-yn-3-amine
CID 142978224
dimethyl-prop-2-ynyl-(3-sulfopropyl)azanium iodide
CID 146629341

Frequently Asked Questions

What is the IUPAC name of 2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium?
The IUPAC name of 2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium (CID 146668269) is 2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium.
What is the SMILES notation for 2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium?
The canonical SMILES for 2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium is C#CC[N+](C)(CC#C)CCSO.
What is the InChIKey of 2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium?
The InChIKey is PTHLQUFMECRVBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13NOS/c1-4-6-10(3,7-5-2)8-9-12-11/h1-2H,6-9H2,3H3/p+1.
What are the key properties of 2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium?
2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium has a molecular weight of 184.28 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxysulfanylethyl-methyl-bis(prop-2-ynyl)azanium is sourced from PubChem (CID 146668269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).