4-(1-aminoethyl)-1,1-dioxothian-4-ol

C7H15NO3S — CID 105447453

IUPAC4-(1-aminoethyl)-1,1-dioxothian-4-ol
SMILESCC(N)C1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C7H15NO3S/c1-6(8)7(9)2-4-12(10,11)5-3-7/h6,9H,2-5,8H2,1H3
InChIKeyVNZHNOVEXGBRDQ-UHFFFAOYSA-N
MW193.27 g/mol
LogP-0.73
Rot. Bonds1

About 4-(1-aminoethyl)-1,1-dioxothian-4-ol

4-(1-aminoethyl)-1,1-dioxothian-4-ol (PubChem CID 105447453) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 4-(1-aminoethyl)-1,1-dioxothian-4-ol.

Molecular Properties

Compound Name4-(1-aminoethyl)-1,1-dioxothian-4-ol
PubChem CID105447453
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name4-(1-aminoethyl)-1,1-dioxothian-4-ol
SMILESCC(N)C1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C7H15NO3S/c1-6(8)7(9)2-4-12(10,11)5-3-7/h6,9H,2-5,8H2,1H3
InChIKeyVNZHNOVEXGBRDQ-UHFFFAOYSA-N
XLogP-0.73
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-aminoethyl]cyclohexan-1-ol
CID 92975390
4-methyl-1,1-dioxothian-4-ol
CID 58387715
4-(2-aminopropan-2-yl)-1,1-dioxothian-4-ol
CID 105460996
3-(difluoromethyl)-1,1-dioxothiolan-3-ol
CID 80605805
diethyl 2-(3-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
CID 63166217
4-methyl-1,1-dioxothian-4-amine
CID 58641892
1-(1-aminoethyl)-4-tert-butylcyclohexan-1-ol
CID 15638554
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
4-methyl-1,1-dioxo-N-propan-2-ylthian-4-amine
CID 146946507
1-(1-amino-2-methylpropyl)cyclopentan-1-ol
CID 18373867
(2R)-2-propan-2-yl-6λ6-thiaspiro[2.5]octane 6,6-dioxide
CID 176625279
(2S)-2-propan-2-yl-6λ6-thiaspiro[2.5]octane 6,6-dioxide
CID 167079487

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-1,1-dioxothian-4-ol?
The IUPAC name of 4-(1-aminoethyl)-1,1-dioxothian-4-ol (CID 105447453) is 4-(1-aminoethyl)-1,1-dioxothian-4-ol.
What is the SMILES notation for 4-(1-aminoethyl)-1,1-dioxothian-4-ol?
The canonical SMILES for 4-(1-aminoethyl)-1,1-dioxothian-4-ol is CC(N)C1(O)CCS(=O)(=O)CC1.
What is the InChIKey of 4-(1-aminoethyl)-1,1-dioxothian-4-ol?
The InChIKey is VNZHNOVEXGBRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-6(8)7(9)2-4-12(10,11)5-3-7/h6,9H,2-5,8H2,1H3.
What are the key properties of 4-(1-aminoethyl)-1,1-dioxothian-4-ol?
4-(1-aminoethyl)-1,1-dioxothian-4-ol has a molecular weight of 193.27 g/mol, XLogP of -0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-1,1-dioxothian-4-ol is sourced from PubChem (CID 105447453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).