2-[(1,1-dioxothian-4-yl)amino]ethanol

C7H15NO3S — CID 23537224

IUPAC2-[(1,1-dioxothian-4-yl)amino]ethanol
SMILESO=S1(=O)CCC(NCCO)CC1
InChIInChI=1S/C7H15NO3S/c9-4-3-8-7-1-5-12(10,11)6-2-7/h7-9H,1-6H2
InChIKeyVYMFVWQDBCKWNG-UHFFFAOYSA-N
MW193.27 g/mol
LogP-0.85
Rot. Bonds3

About 2-[(1,1-dioxothian-4-yl)amino]ethanol

2-[(1,1-dioxothian-4-yl)amino]ethanol (PubChem CID 23537224) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)amino]ethanol
PubChem CID23537224
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name2-[(1,1-dioxothian-4-yl)amino]ethanol
SMILESO=S1(=O)CCC(NCCO)CC1
InChIInChI=1S/C7H15NO3S/c9-4-3-8-7-1-5-12(10,11)6-2-7/h7-9H,1-6H2
InChIKeyVYMFVWQDBCKWNG-UHFFFAOYSA-N
XLogP-0.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]ethanol?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)amino]ethanol (CID 23537224) is 2-[(1,1-dioxothian-4-yl)amino]ethanol.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)amino]ethanol?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)amino]ethanol is O=S1(=O)CCC(NCCO)CC1.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)amino]ethanol?
The InChIKey is VYMFVWQDBCKWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c9-4-3-8-7-1-5-12(10,11)6-2-7/h7-9H,1-6H2.
What are the key properties of 2-[(1,1-dioxothian-4-yl)amino]ethanol?
2-[(1,1-dioxothian-4-yl)amino]ethanol has a molecular weight of 193.27 g/mol, XLogP of -0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)amino]ethanol is sourced from PubChem (CID 23537224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).