4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol

C12H17NO3S — CID 84805000

IUPAC4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol
SMILESNCC1CS(=O)(=O)CCC1c1ccc(O)cc1
InChIInChI=1S/C12H17NO3S/c13-7-10-8-17(15,16)6-5-12(10)9-1-3-11(14)4-2-9/h1-4,10,12,14H,5-8,13H2
InChIKeyMDVCJMUXKWCSSR-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.87
Rot. Bonds2

About 4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol

4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol (PubChem CID 84805000) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol.

Molecular Properties

Compound Name4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol
PubChem CID84805000
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol
SMILESNCC1CS(=O)(=O)CCC1c1ccc(O)cc1
InChIInChI=1S/C12H17NO3S/c13-7-10-8-17(15,16)6-5-12(10)9-1-3-11(14)4-2-9/h1-4,10,12,14H,5-8,13H2
InChIKeyMDVCJMUXKWCSSR-UHFFFAOYSA-N
XLogP0.87
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chlorophenyl)-1,1-dioxothiolan-3-yl]methanamine
CID 84806283
2-[4-(aminomethyl)-1,1-dioxothiolan-3-yl]phenol
CID 84801049
(4-ethyl-1,1-dioxothian-3-yl)methanamine
CID 84772118
[5-(3-chlorophenyl)-1,1-dioxothiepan-4-yl]methanamine
CID 84814132
4-[3-amino-2-(1,1-dioxothiolan-3-yl)propoxy]phenol
CID 117237935
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)sulfanylethanone
CID 120744784
4-[1-(1,1-dioxothiolan-3-yl)-1-fluoroethyl]phenol
CID 115048228
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-3-(4-hydroxyphenyl)propanamide
CID 61149291
[4-(2-methylphenyl)-1,1-dioxothiolan-3-yl]methanamine
CID 84799841
[(1R,2R)-2-phenylcyclobutyl]methanamine
CID 121206987
ethyl 2-[2-(4-hydroxyphenyl)cyclopentyl]acetate
CID 20792284

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol?
The IUPAC name of 4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol (CID 84805000) is 4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol.
What is the SMILES notation for 4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol?
The canonical SMILES for 4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol is NCC1CS(=O)(=O)CCC1c1ccc(O)cc1.
What is the InChIKey of 4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol?
The InChIKey is MDVCJMUXKWCSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c13-7-10-8-17(15,16)6-5-12(10)9-1-3-11(14)4-2-9/h1-4,10,12,14H,5-8,13H2.
What are the key properties of 4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol?
4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol has a molecular weight of 255.34 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-1,1-dioxothian-4-yl]phenol is sourced from PubChem (CID 84805000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).