2-(thian-4-ylidene)ethanamine

C7H13NS — CID 112655253

IUPAC2-(thian-4-ylidene)ethanamine
SMILESNCC=C1CCSCC1
InChIInChI=1S/C7H13NS/c8-4-1-7-2-5-9-6-3-7/h1H,2-6,8H2
InChIKeyVYGJKVZBHMGYRK-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.40
Rot. Bonds1

About 2-(thian-4-ylidene)ethanamine

2-(thian-4-ylidene)ethanamine (PubChem CID 112655253) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 2-(thian-4-ylidene)ethanamine.

Molecular Properties

Compound Name2-(thian-4-ylidene)ethanamine
PubChem CID112655253
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name2-(thian-4-ylidene)ethanamine
SMILESNCC=C1CCSCC1
InChIInChI=1S/C7H13NS/c8-4-1-7-2-5-9-6-3-7/h1H,2-6,8H2
InChIKeyVYGJKVZBHMGYRK-UHFFFAOYSA-N
XLogP1.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(thian-4-ylidene)ethanamine?
The IUPAC name of 2-(thian-4-ylidene)ethanamine (CID 112655253) is 2-(thian-4-ylidene)ethanamine.
What is the SMILES notation for 2-(thian-4-ylidene)ethanamine?
The canonical SMILES for 2-(thian-4-ylidene)ethanamine is NCC=C1CCSCC1.
What is the InChIKey of 2-(thian-4-ylidene)ethanamine?
The InChIKey is VYGJKVZBHMGYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c8-4-1-7-2-5-9-6-3-7/h1H,2-6,8H2.
What are the key properties of 2-(thian-4-ylidene)ethanamine?
2-(thian-4-ylidene)ethanamine has a molecular weight of 143.25 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-4-ylidene)ethanamine is sourced from PubChem (CID 112655253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).