methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol

C12H21NO7S — CID 139486922

IUPACmethylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol
SMILESCS(C)=O.O=[N+]([O-])c1cccc(CO)c1.OCC(O)CO
InChIInChI=1S/C7H7NO3.C3H8O3.C2H6OS/c9-5-6-2-1-3-7(4-6)8(10)11;4-1-3(6)2-5;1-4(2)3/h1-4,9H,5H2;3-6H,1-2H2;1-2H3
InChIKeyYBKWDRKARNTHMC-UHFFFAOYSA-N
MW323.37 g/mol
LogP-0.59
Rot. Bonds4

About methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol

methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol (PubChem CID 139486922) has the molecular formula C12H21NO7S and a molecular weight of 323.37 g/mol. Its IUPAC name is methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol.

Molecular Properties

Compound Namemethylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol
PubChem CID139486922
Molecular FormulaC12H21NO7S
Molecular Weight323.37 g/mol
Exact Mass323.10
IUPAC Namemethylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol
SMILESCS(C)=O.O=[N+]([O-])c1cccc(CO)c1.OCC(O)CO
InChIInChI=1S/C7H7NO3.C3H8O3.C2H6OS/c9-5-6-2-1-3-7(4-6)8(10)11;4-1-3(6)2-5;1-4(2)3/h1-4,9H,5H2;3-6H,1-2H2;1-2H3
InChIKeyYBKWDRKARNTHMC-UHFFFAOYSA-N
XLogP-0.59
TPSA141.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-[(3-nitrophenyl)methylamino]propane-1,2-diol
CID 96908585
3-[(3-nitrophenyl)methoxy]propane-1,2-diol
CID 56629531
3-(3-nitrophenyl)-2-sulfanylpropan-1-ol
CID 175196457
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
CID 157363920
CID 157363920
N-[1-hydroxy-3-(3-nitrophenyl)propan-2-yl]acetamide
CID 22747826
N-[(2S)-1-hydroxypropan-2-yl]-2-(3-nitrophenyl)acetamide
CID 103820765
nitrobenzene;phenylmethanol
CID 160558550
(2R)-2-[(R)-methylsulfinyl]-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 97241565
(2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol
CID 97221127
sodium 2-(3-nitrophenyl)acetate
CID 20571503

Frequently Asked Questions

What is the IUPAC name of methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol?
The IUPAC name of methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol (CID 139486922) is methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol.
What is the SMILES notation for methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol?
The canonical SMILES for methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol is CS(C)=O.O=[N+]([O-])c1cccc(CO)c1.OCC(O)CO.
What is the InChIKey of methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol?
The InChIKey is YBKWDRKARNTHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3.C3H8O3.C2H6OS/c9-5-6-2-1-3-7(4-6)8(10)11;4-1-3(6)2-5;1-4(2)3/h1-4,9H,5H2;3-6H,1-2H2;1-2H3.
What are the key properties of methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol?
methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol has a molecular weight of 323.37 g/mol, XLogP of -0.59, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfinylmethane;(3-nitrophenyl)methanol;propane-1,2,3-triol is sourced from PubChem (CID 139486922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).