1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol

C17H21NO4S — CID 4143332

IUPAC1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol
SMILESCC(C(O)CSc1cccc[n+]1[O-])C(O)c1ccc(CO)cc1
InChIInChI=1S/C17H21NO4S/c1-12(17(21)14-7-5-13(10-19)6-8-14)15(20)11-23-16-4-2-3-9-18(16)22/h2-9,12,15,17,19-21H,10-11H2,1H3
InChIKeyQUVKGTTXHWECAZ-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.63
Rot. Bonds7

About 1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol

1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol (PubChem CID 4143332) has the molecular formula C17H21NO4S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol
PubChem CID4143332
Molecular FormulaC17H21NO4S
Molecular Weight335.43 g/mol
Exact Mass335.12
IUPAC Name1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol
SMILESCC(C(O)CSc1cccc[n+]1[O-])C(O)c1ccc(CO)cc1
InChIInChI=1S/C17H21NO4S/c1-12(17(21)14-7-5-13(10-19)6-8-14)15(20)11-23-16-4-2-3-9-18(16)22/h2-9,12,15,17,19-21H,10-11H2,1H3
InChIKeyQUVKGTTXHWECAZ-UHFFFAOYSA-N
XLogP1.63
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-ol
CID 54530815
(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-pyridin-2-ylsulfanylbutane-1,3-diol
CID 6681468
4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
CID 5017341
(1S)-1-(3-bromophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanol
CID 97311161
(1S,2S,3R)-1-[4-(hydroxymethyl)phenyl]-4-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-2-methylbutane-1,3-diol
CID 6708369
(1R,2R,3S)-1-[4-(hydroxymethyl)phenyl]-2-methyl-4-[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]butane-1,3-diol
CID 6666847
4-[2,4-dihydroxy-4-[4-(hydroxymethyl)phenyl]-3-phenylbutyl]sulfanylbenzoic acid
CID 4609935
(1S)-1-[4-(hydroxymethyl)phenyl]ethanol
CID 130747007
2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetic acid
CID 139068181
4-(dioctylamino)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
CID 3595074
[(2S)-1-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methylamino]-1-oxopropan-2-yl] acetate
CID 6680247
[4-[(2R,4S,6R)-2-(3-aminophenyl)-6-[(1-oxidopyridin-1-ium-2-yl)sulfanylmethyl]-1,3-dioxan-4-yl]phenyl]methanol
CID 6700486

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol?
The IUPAC name of 1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol (CID 4143332) is 1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol.
What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol?
The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol is CC(C(O)CSc1cccc[n+]1[O-])C(O)c1ccc(CO)cc1.
What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol?
The InChIKey is QUVKGTTXHWECAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c1-12(17(21)14-7-5-13(10-19)6-8-14)15(20)11-23-16-4-2-3-9-18(16)22/h2-9,12,15,17,19-21H,10-11H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol?
1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol has a molecular weight of 335.43 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)phenyl]-2-methyl-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutane-1,3-diol is sourced from PubChem (CID 4143332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).