2-(1,1-dioxothian-4-ylidene)ethanamine

C7H13NO2S — CID 63970719

IUPAC2-(1,1-dioxothian-4-ylidene)ethanamine
SMILESNCC=C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H13NO2S/c8-4-1-7-2-5-11(9,10)6-3-7/h1H,2-6,8H2
InChIKeyKAAMIKHQBDNXRA-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.08
Rot. Bonds1

About 2-(1,1-dioxothian-4-ylidene)ethanamine

2-(1,1-dioxothian-4-ylidene)ethanamine (PubChem CID 63970719) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-ylidene)ethanamine.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-ylidene)ethanamine
PubChem CID63970719
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name2-(1,1-dioxothian-4-ylidene)ethanamine
SMILESNCC=C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H13NO2S/c8-4-1-7-2-5-11(9,10)6-3-7/h1H,2-6,8H2
InChIKeyKAAMIKHQBDNXRA-UHFFFAOYSA-N
XLogP0.08
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-ylidene)ethanamine?
The IUPAC name of 2-(1,1-dioxothian-4-ylidene)ethanamine (CID 63970719) is 2-(1,1-dioxothian-4-ylidene)ethanamine.
What is the SMILES notation for 2-(1,1-dioxothian-4-ylidene)ethanamine?
The canonical SMILES for 2-(1,1-dioxothian-4-ylidene)ethanamine is NCC=C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-ylidene)ethanamine?
The InChIKey is KAAMIKHQBDNXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c8-4-1-7-2-5-11(9,10)6-3-7/h1H,2-6,8H2.
What are the key properties of 2-(1,1-dioxothian-4-ylidene)ethanamine?
2-(1,1-dioxothian-4-ylidene)ethanamine has a molecular weight of 175.25 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-ylidene)ethanamine is sourced from PubChem (CID 63970719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).