(2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol

C12H19NO3S — CID 638981

IUPAC(2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
SMILESCCCCOC[C@H](O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C12H19NO3S/c1-2-3-8-16-9-11(14)10-17-12-6-4-5-7-13(12)15/h4-7,11,14H,2-3,8-10H2,1H3/t11-/m0/s1
InChIKeyHXCBIUQYEUMENC-NSHDSACASA-N
MW257.35 g/mol
LogP1.59
Rot. Bonds8

About (2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol

(2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol (PubChem CID 638981) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is (2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
PubChem CID638981
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name(2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
SMILESCCCCOC[C@H](O)CSc1cccc[n+]1[O-]
InChIInChI=1S/C12H19NO3S/c1-2-3-8-16-9-11(14)10-17-12-6-4-5-7-13(12)15/h4-7,11,14H,2-3,8-10H2,1H3/t11-/m0/s1
InChIKeyHXCBIUQYEUMENC-NSHDSACASA-N
XLogP1.59
TPSA56.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
1-(4-tert-butylphenoxy)-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
CID 110879215
4-(3-butoxy-2-hydroxypropyl)sulfanylnaphthalen-1-ol
CID 107264134
2-(3-butoxy-2-hydroxypropyl)sulfanylbenzoic acid
CID 107262223
S-(3-butoxy-2-hydroxypropyl) benzenecarbothioate
CID 54671682
1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol
CID 107264062
1-butoxy-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-2-ol
CID 107264104
1-butoxy-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 107264136
1-butoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 107264068
1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol
CID 107264416
1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
CID 107264409
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol?
The IUPAC name of (2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol (CID 638981) is (2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol is CCCCOC[C@H](O)CSc1cccc[n+]1[O-].
What is the InChIKey of (2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol?
The InChIKey is HXCBIUQYEUMENC-NSHDSACASA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-3-8-16-9-11(14)10-17-12-6-4-5-7-13(12)15/h4-7,11,14H,2-3,8-10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol?
(2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol has a molecular weight of 257.35 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butoxy-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol is sourced from PubChem (CID 638981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).