[4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol

C13H18N2O3S — CID 115682913

IUPAC[4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol
SMILESCC1(C)CN(c2ccc(CO)cc2[N+](=O)[O-])CCS1
InChIInChI=1S/C13H18N2O3S/c1-13(2)9-14(5-6-19-13)11-4-3-10(8-16)7-12(11)15(17)18/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyRNWODWAIDBFVLR-UHFFFAOYSA-N
MW282.37 g/mol
LogP2.42
Rot. Bonds3

About [4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol

[4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol (PubChem CID 115682913) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is [4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol
PubChem CID115682913
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name[4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol
SMILESCC1(C)CN(c2ccc(CO)cc2[N+](=O)[O-])CCS1
InChIInChI=1S/C13H18N2O3S/c1-13(2)9-14(5-6-19-13)11-4-3-10(8-16)7-12(11)15(17)18/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyRNWODWAIDBFVLR-UHFFFAOYSA-N
XLogP2.42
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841
(4-morpholin-4-yl-3-nitrophenyl)methanol chloride
CID 45108369
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
[4-(2-methyl-1,4-oxazepan-4-yl)-3-nitrophenyl]methanol
CID 62974876
4-[4-(hydroxymethyl)-2-nitrophenyl]-1,4-diazepan-2-one
CID 65366471
[4-[4-(hydroxymethyl)-2-nitrophenyl]-6-methylmorpholin-2-yl]methanol
CID 102933448
1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
[4-[3-(4-methoxyphenyl)pyrrolidin-1-yl]-3-nitrophenyl]methanol
CID 56806213
1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one
CID 71145347
[4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrophenyl]methanol
CID 102884547
[1-[4-(hydroxymethyl)-2-nitrophenyl]pyrrolidin-2-yl]methanol
CID 61411135
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol?
The IUPAC name of [4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol (CID 115682913) is [4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol.
What is the SMILES notation for [4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol?
The canonical SMILES for [4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol is CC1(C)CN(c2ccc(CO)cc2[N+](=O)[O-])CCS1.
What is the InChIKey of [4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol?
The InChIKey is RNWODWAIDBFVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-13(2)9-14(5-6-19-13)11-4-3-10(8-16)7-12(11)15(17)18/h3-4,7,16H,5-6,8-9H2,1-2H3.
What are the key properties of [4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol?
[4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol has a molecular weight of 282.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylthiomorpholin-4-yl)-3-nitrophenyl]methanol is sourced from PubChem (CID 115682913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).