4-methylidenethiomorpholin-4-ium

C5H10NS+ — CID 59921354

IUPAC4-methylidenethiomorpholin-4-ium
SMILESC=[N+]1CCSCC1
InChIInChI=1S/C5H10NS/c1-6-2-4-7-5-3-6/h1-5H2/q+1
InChIKeyBBVDGUCJHUWUSB-UHFFFAOYSA-N
MW116.21 g/mol
LogP0.45
Rot. Bonds

About 4-methylidenethiomorpholin-4-ium

4-methylidenethiomorpholin-4-ium (PubChem CID 59921354) has the molecular formula C5H10NS+ and a molecular weight of 116.21 g/mol. Its IUPAC name is 4-methylidenethiomorpholin-4-ium.

Molecular Properties

Compound Name4-methylidenethiomorpholin-4-ium
PubChem CID59921354
Molecular FormulaC5H10NS+
Molecular Weight116.21 g/mol
Exact Mass116.05
IUPAC Name4-methylidenethiomorpholin-4-ium
SMILESC=[N+]1CCSCC1
InChIInChI=1S/C5H10NS/c1-6-2-4-7-5-3-6/h1-5H2/q+1
InChIKeyBBVDGUCJHUWUSB-UHFFFAOYSA-N
XLogP0.45
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.21
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylidenethiomorpholin-4-ium?
The IUPAC name of 4-methylidenethiomorpholin-4-ium (CID 59921354) is 4-methylidenethiomorpholin-4-ium.
What is the SMILES notation for 4-methylidenethiomorpholin-4-ium?
The canonical SMILES for 4-methylidenethiomorpholin-4-ium is C=[N+]1CCSCC1.
What is the InChIKey of 4-methylidenethiomorpholin-4-ium?
The InChIKey is BBVDGUCJHUWUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10NS/c1-6-2-4-7-5-3-6/h1-5H2/q+1.
What are the key properties of 4-methylidenethiomorpholin-4-ium?
4-methylidenethiomorpholin-4-ium has a molecular weight of 116.21 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidenethiomorpholin-4-ium is sourced from PubChem (CID 59921354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).