[3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol

C13H19NO3S — CID 115050232

IUPAC[3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol
SMILESNCCc1cccc(C(O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO3S/c14-6-4-10-2-1-3-11(8-10)13(15)12-5-7-18(16,17)9-12/h1-3,8,12-13,15H,4-7,9,14H2
InChIKeyPPRYTNJEPMWRGO-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.66
Rot. Bonds4

About [3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol

[3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol (PubChem CID 115050232) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol.

Molecular Properties

Compound Name[3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol
PubChem CID115050232
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name[3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol
SMILESNCCc1cccc(C(O)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C13H19NO3S/c14-6-4-10-2-1-3-11(8-10)13(15)12-5-7-18(16,17)9-12/h1-3,8,12-13,15H,4-7,9,14H2
InChIKeyPPRYTNJEPMWRGO-UHFFFAOYSA-N
XLogP0.66
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-aminoethyl)phenyl]-(thiolan-3-yl)methanol
CID 115042240
[4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol
CID 115050223
4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenol
CID 115044716
2-(1,1-dioxothiolan-3-yl)-1-(3-propylphenyl)ethanol
CID 105131014
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 83230480
(1,1-dioxothiolan-3-yl)-(1H-pyrrol-3-yl)methanol
CID 64905807
1-[4-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050003
(4-cyclobutylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 116505854
(3-chloro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904786
5-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]-1,3-dihydroindol-2-one
CID 64905806
cyclohex-3-en-1-yl-(3-propylphenyl)methanol
CID 116542536

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol?
The IUPAC name of [3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol (CID 115050232) is [3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol.
What is the SMILES notation for [3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol?
The canonical SMILES for [3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol is NCCc1cccc(C(O)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of [3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol?
The InChIKey is PPRYTNJEPMWRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c14-6-4-10-2-1-3-11(8-10)13(15)12-5-7-18(16,17)9-12/h1-3,8,12-13,15H,4-7,9,14H2.
What are the key properties of [3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol?
[3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol has a molecular weight of 269.37 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)phenyl]-(1,1-dioxothiolan-3-yl)methanol is sourced from PubChem (CID 115050232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).