N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine

C12H14N2O3S — CID 63923752

IUPACN-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine
SMILESO=S1(=O)CCCC(Nc2nc3ccccc3o2)C1
InChIInChI=1S/C12H14N2O3S/c15-18(16)7-3-4-9(8-18)13-12-14-10-5-1-2-6-11(10)17-12/h1-2,5-6,9H,3-4,7-8H2,(H,13,14)
InChIKeyYFEUDEPFQBYPMI-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.82
Rot. Bonds2

About N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine

N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine (PubChem CID 63923752) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine
PubChem CID63923752
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC NameN-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine
SMILESO=S1(=O)CCCC(Nc2nc3ccccc3o2)C1
InChIInChI=1S/C12H14N2O3S/c15-18(16)7-3-4-9(8-18)13-12-14-10-5-1-2-6-11(10)17-12/h1-2,5-6,9H,3-4,7-8H2,(H,13,14)
InChIKeyYFEUDEPFQBYPMI-UHFFFAOYSA-N
XLogP1.82
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine (CID 63923752) is N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine is O=S1(=O)CCCC(Nc2nc3ccccc3o2)C1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine?
The InChIKey is YFEUDEPFQBYPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-18(16)7-3-4-9(8-18)13-12-14-10-5-1-2-6-11(10)17-12/h1-2,5-6,9H,3-4,7-8H2,(H,13,14).
What are the key properties of N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine?
N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine has a molecular weight of 266.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 63923752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).