[2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol

C13H19NO3S — CID 115050236

IUPAC[2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol
SMILESNCc1ccccc1C(O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H19NO3S/c14-8-10-4-1-2-6-12(10)13(15)11-5-3-7-18(16,17)9-11/h1-2,4,6,11,13,15H,3,5,7-9,14H2
InChIKeyWMORJIFEBPTFMP-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.00
Rot. Bonds3

About [2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol

[2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol (PubChem CID 115050236) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol.

Molecular Properties

Compound Name[2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol
PubChem CID115050236
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name[2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol
SMILESNCc1ccccc1C(O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C13H19NO3S/c14-8-10-4-1-2-6-12(10)13(15)11-5-3-7-18(16,17)9-11/h1-2,4,6,11,13,15H,3,5,7-9,14H2
InChIKeyWMORJIFEBPTFMP-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

[2-[1-(1,1-dioxothian-3-yl)ethyl]phenyl]methanamine
CID 115049800
[2-(aminomethyl)phenyl]-(1-methylpiperidin-3-yl)methanol
CID 115040399
[2-(aminomethyl)phenyl]-piperidin-3-ylmethanol
CID 115032227
1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050015
[2-[cyclopentyl(fluoro)methyl]phenyl]methanamine
CID 115025382
cyclohexyl-(2-prop-2-enylphenyl)methanol
CID 102302622
2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde
CID 115049571
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
2-[2-(aminomethyl)phenyl]-N-(1,1-dioxothian-4-yl)acetamide
CID 81317741
(R)-(2-chlorophenyl)-cyclopentylmethanol
CID 93462160
1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol
CID 64906431
[3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol
CID 115050232

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol?
The IUPAC name of [2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol (CID 115050236) is [2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol.
What is the SMILES notation for [2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol?
The canonical SMILES for [2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol is NCc1ccccc1C(O)C1CCCS(=O)(=O)C1.
What is the InChIKey of [2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol?
The InChIKey is WMORJIFEBPTFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c14-8-10-4-1-2-6-12(10)13(15)11-5-3-7-18(16,17)9-11/h1-2,4,6,11,13,15H,3,5,7-9,14H2.
What are the key properties of [2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol?
[2-(aminomethyl)phenyl]-(1,1-dioxothian-3-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 [2-(aminomethyl)phenyl]-(1,1-dioxothian-3-yl)methanol is sourced from PubChem (CID 115050236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).