[4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol

C13H19NO3S — CID 115050223

IUPAC[4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol
SMILESNCc1ccc(C(O)C2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H19NO3S/c14-9-10-1-3-11(4-2-10)13(15)12-5-7-18(16,17)8-6-12/h1-4,12-13,15H,5-9,14H2
InChIKeyNHMTXXCIACFMEA-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.00
Rot. Bonds3

About [4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol

[4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol (PubChem CID 115050223) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol
PubChem CID115050223
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name[4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol
SMILESNCc1ccc(C(O)C2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H19NO3S/c14-9-10-1-3-11(4-2-10)13(15)12-5-7-18(16,17)8-6-12/h1-4,12-13,15H,5-9,14H2
InChIKeyNHMTXXCIACFMEA-UHFFFAOYSA-N
XLogP1.00
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-hydroxy-2-(4-methylphenyl)ethyl]dodecane-1-sulfonamide
CID 71460250
N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-methylpropane-1-sulfonamide
CID 56765473
(R)-2-(isobutylsulfonylamino)-1-[p-(trifluoromethyl)phenyl]-1-ethanol
CID 95368245
(1R,2S)-2-amino-1-[4-(1,1-dioxothiolan-3-yl)phenyl]-3-fluoropropan-1-ol
CID 71050039
(1R,2S)-2-amino-3-fluoro-1-[4-(1-oxothian-4-yl)phenyl]propan-1-ol
CID 71050083
(1R,2S)-2-amino-1-[4-(3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-1-ol
CID 71050149
(1R,2S)-2-amino-3-fluoro-1-[4-(thian-4-yl)phenyl]propan-1-ol
CID 71050346
(1R,2S)-2-amino-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-1-ol
CID 71050350
1-[4-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]ethanol
CID 176064368
(2S)-N-benzyl-2-hydroxy-2-phenylethanesulfonamide
CID 135065533
1-[4-(Aminomethyl)phenyl]-2-(4-fluorophenyl)sulfonylethanol
CID 64696316
1-[4-(Aminomethyl)phenyl]-2-(2-fluorophenyl)sulfonylethanol
CID 64699402

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol?
The IUPAC name of [4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol (CID 115050223) is [4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol.
What is the SMILES notation for [4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol?
The canonical SMILES for [4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol is NCc1ccc(C(O)C2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol?
The InChIKey is NHMTXXCIACFMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c14-9-10-1-3-11(4-2-10)13(15)12-5-7-18(16,17)8-6-12/h1-4,12-13,15H,5-9,14H2.
What are the key properties of [4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol?
[4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol has a molecular weight of 269.37 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol is sourced from PubChem (CID 115050223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).