(2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine

C7H13NO2S — CID 63969240

IUPAC(2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine
SMILESNC/C=C1/CCCS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S/c8-4-3-7-2-1-5-11(9,10)6-7/h3H,1-2,4-6,8H2/b7-3-
InChIKeyURVUGZKGZNEGNS-CLTKARDFSA-N
MW175.25 g/mol
LogP0.08
Rot. Bonds1

About (2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine

(2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine (PubChem CID 63969240) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is (2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine.

Molecular Properties

Compound Name(2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine
PubChem CID63969240
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name(2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine
SMILESNC/C=C1/CCCS(=O)(=O)C1
InChIInChI=1S/C7H13NO2S/c8-4-3-7-2-1-5-11(9,10)6-7/h3H,1-2,4-6,8H2/b7-3-
InChIKeyURVUGZKGZNEGNS-CLTKARDFSA-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 (2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine?
The IUPAC name of (2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine (CID 63969240) is (2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine.
What is the SMILES notation for (2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine?
The canonical SMILES for (2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine is NC/C=C1/CCCS(=O)(=O)C1.
What is the InChIKey of (2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine?
The InChIKey is URVUGZKGZNEGNS-CLTKARDFSA-N. The full InChI is InChI=1S/C7H13NO2S/c8-4-3-7-2-1-5-11(9,10)6-7/h3H,1-2,4-6,8H2/b7-3-.
What are the key properties of (2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine?
(2Z)-2-(1,1-dioxothian-3-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 (2Z)-2-(1,1-dioxothian-3-ylidene)ethanamine is sourced from PubChem (CID 63969240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).