(2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium

C9H22NOS+ — CID 22897882

IUPAC(2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium
SMILESCCCSCC(O)C[N+](C)(C)C
InChIInChI=1S/C9H22NOS/c1-5-6-12-8-9(11)7-10(2,3)4/h9,11H,5-8H2,1-4H3/q+1
InChIKeyRLJVHZSOKAKXNT-UHFFFAOYSA-N
MW192.35 g/mol
LogP1.20
Rot. Bonds6

About (2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium

(2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium (PubChem CID 22897882) has the molecular formula C9H22NOS+ and a molecular weight of 192.35 g/mol. Its IUPAC name is (2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium
PubChem CID22897882
Molecular FormulaC9H22NOS+
Molecular Weight192.35 g/mol
Exact Mass192.14
IUPAC Name(2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium
SMILESCCCSCC(O)C[N+](C)(C)C
InChIInChI=1S/C9H22NOS/c1-5-6-12-8-9(11)7-10(2,3)4/h9,11H,5-8H2,1-4H3/q+1
InChIKeyRLJVHZSOKAKXNT-UHFFFAOYSA-N
XLogP1.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Butylthio)-3-piperidin-1-ylpropan-2-ol
CID 2858776
n:2 Fluorotelomer thio hydroxy ammonium, n=2
CID 101479853
1-(Diethylamino)-3-(pentylsulfanyl)propan-2-ol--hydrogen chloride (1/1)
CID 3040150
2-Propanol, 1-(dibutylamino)-3-((1-methylethyl)thio)-, hydrochloride
CID 3040152
1-(2,2-Dimethylthiomorpholin-4-yl)propan-2-ol
CID 116406132
[2-Hydroxy-3-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfanylpropyl]-trimethylazanium
CID 57709846
3-(Diethylamino)-2-hydroxypropyl diethylcarbamodithioate
CID 129845273
1-(Diethylamino)-3-pentylsulfanylpropan-2-ol
CID 3040151
1-(Dibutylamino)-3-propan-2-ylsulfanylpropan-2-ol
CID 3040153
(2S)-3-[2-tert-butylsulfanylethyl(methyl)amino]-1,1,1-trifluoropropan-2-ol
CID 100751375
(2R)-3-[2-tert-butylsulfanylethyl(methyl)amino]-1,1,1-trifluoropropan-2-ol
CID 100751382
1,1,1-Trifluoro-3-[methyl-[2-(2-methylpropylsulfanyl)ethyl]amino]propan-2-ol
CID 109967782

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium?
The IUPAC name of (2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium (CID 22897882) is (2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium.
What is the SMILES notation for (2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium?
The canonical SMILES for (2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium is CCCSCC(O)C[N+](C)(C)C.
What is the InChIKey of (2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium?
The InChIKey is RLJVHZSOKAKXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NOS/c1-5-6-12-8-9(11)7-10(2,3)4/h9,11H,5-8H2,1-4H3/q+1.
What are the key properties of (2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium?
(2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium has a molecular weight of 192.35 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-propylsulfanylpropyl)-trimethylazanium is sourced from PubChem (CID 22897882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).