N-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine

C9H13NO3S — CID 130661399

IUPACN-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine
SMILESCC(NC1CS(=O)(=O)C1)c1ccoc1
InChIInChI=1S/C9H13NO3S/c1-7(8-2-3-13-4-8)10-9-5-14(11,12)6-9/h2-4,7,9-10H,5-6H2,1H3
InChIKeyQGGRLVZRBYRWLA-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.73
Rot. Bonds3

About N-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine

N-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine (PubChem CID 130661399) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is N-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine.

Molecular Properties

Compound NameN-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine
PubChem CID130661399
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC NameN-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine
SMILESCC(NC1CS(=O)(=O)C1)c1ccoc1
InChIInChI=1S/C9H13NO3S/c1-7(8-2-3-13-4-8)10-9-5-14(11,12)6-9/h2-4,7,9-10H,5-6H2,1H3
InChIKeyQGGRLVZRBYRWLA-UHFFFAOYSA-N
XLogP0.73
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine?
The IUPAC name of N-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine (CID 130661399) is N-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine.
What is the SMILES notation for N-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine?
The canonical SMILES for N-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine is CC(NC1CS(=O)(=O)C1)c1ccoc1.
What is the InChIKey of N-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine?
The InChIKey is QGGRLVZRBYRWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-7(8-2-3-13-4-8)10-9-5-14(11,12)6-9/h2-4,7,9-10H,5-6H2,1H3.
What are the key properties of N-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine?
N-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine has a molecular weight of 215.27 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(furan-3-yl)ethyl]-1,1-dioxothietan-3-amine is sourced from PubChem (CID 130661399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).