2-morpholin-4-ium-4-ylethanethiol

C6H14NOS+ — CID 40511653

IUPAC2-morpholin-4-ium-4-ylethanethiol
SMILESSCC[NH+]1CCOCC1
InChIInChI=1S/C6H13NOS/c9-6-3-7-1-4-8-5-2-7/h9H,1-6H2/p+1
InChIKeyYZVWMFBVTTUSAW-UHFFFAOYSA-O
MW148.25 g/mol
LogP-1.17
Rot. Bonds2

About 2-morpholin-4-ium-4-ylethanethiol

2-morpholin-4-ium-4-ylethanethiol (PubChem CID 40511653) has the molecular formula C6H14NOS+ and a molecular weight of 148.25 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-ylethanethiol.

Molecular Properties

Compound Name2-morpholin-4-ium-4-ylethanethiol
PubChem CID40511653
Molecular FormulaC6H14NOS+
Molecular Weight148.25 g/mol
Exact Mass148.08
IUPAC Name2-morpholin-4-ium-4-ylethanethiol
SMILESSCC[NH+]1CCOCC1
InChIInChI=1S/C6H13NOS/c9-6-3-7-1-4-8-5-2-7/h9H,1-6H2/p+1
InChIKeyYZVWMFBVTTUSAW-UHFFFAOYSA-O
XLogP-1.17
TPSA13.67 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ium-4-ylethanethiol?
The IUPAC name of 2-morpholin-4-ium-4-ylethanethiol (CID 40511653) is 2-morpholin-4-ium-4-ylethanethiol.
What is the SMILES notation for 2-morpholin-4-ium-4-ylethanethiol?
The canonical SMILES for 2-morpholin-4-ium-4-ylethanethiol is SCC[NH+]1CCOCC1.
What is the InChIKey of 2-morpholin-4-ium-4-ylethanethiol?
The InChIKey is YZVWMFBVTTUSAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13NOS/c9-6-3-7-1-4-8-5-2-7/h9H,1-6H2/p+1.
What are the key properties of 2-morpholin-4-ium-4-ylethanethiol?
2-morpholin-4-ium-4-ylethanethiol has a molecular weight of 148.25 g/mol, XLogP of -1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-ylethanethiol is sourced from PubChem (CID 40511653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).