4-but-3-ynyl-2,2-dimethylthiomorpholine

C10H17NS — CID 99636982

IUPAC4-but-3-ynyl-2,2-dimethylthiomorpholine
SMILESC#CCCN1CCSC(C)(C)C1
InChIInChI=1S/C10H17NS/c1-4-5-6-11-7-8-12-10(2,3)9-11/h1H,5-9H2,2-3H3
InChIKeyXYMYJQKDTALHQR-UHFFFAOYSA-N
MW183.32 g/mol
LogP1.84
Rot. Bonds2

About 4-but-3-ynyl-2,2-dimethylthiomorpholine

4-but-3-ynyl-2,2-dimethylthiomorpholine (PubChem CID 99636982) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 4-but-3-ynyl-2,2-dimethylthiomorpholine.

Molecular Properties

Compound Name4-but-3-ynyl-2,2-dimethylthiomorpholine
PubChem CID99636982
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name4-but-3-ynyl-2,2-dimethylthiomorpholine
SMILESC#CCCN1CCSC(C)(C)C1
InChIInChI=1S/C10H17NS/c1-4-5-6-11-7-8-12-10(2,3)9-11/h1H,5-9H2,2-3H3
InChIKeyXYMYJQKDTALHQR-UHFFFAOYSA-N
XLogP1.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-ynyl-2,2-dimethylthiomorpholine?
The IUPAC name of 4-but-3-ynyl-2,2-dimethylthiomorpholine (CID 99636982) is 4-but-3-ynyl-2,2-dimethylthiomorpholine.
What is the SMILES notation for 4-but-3-ynyl-2,2-dimethylthiomorpholine?
The canonical SMILES for 4-but-3-ynyl-2,2-dimethylthiomorpholine is C#CCCN1CCSC(C)(C)C1.
What is the InChIKey of 4-but-3-ynyl-2,2-dimethylthiomorpholine?
The InChIKey is XYMYJQKDTALHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-4-5-6-11-7-8-12-10(2,3)9-11/h1H,5-9H2,2-3H3.
What are the key properties of 4-but-3-ynyl-2,2-dimethylthiomorpholine?
4-but-3-ynyl-2,2-dimethylthiomorpholine has a molecular weight of 183.32 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-ynyl-2,2-dimethylthiomorpholine is sourced from PubChem (CID 99636982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).