3-hex-2-ynylthiomorpholine

C10H17NS — CID 18958801

IUPAC3-hex-2-ynylthiomorpholine
SMILESCCCC#CCC1CSCCN1
InChIInChI=1S/C10H17NS/c1-2-3-4-5-6-10-9-12-8-7-11-10/h10-11H,2-3,6-9H2,1H3
InChIKeyVQNIBMIIEXUJIW-UHFFFAOYSA-N
MW183.32 g/mol
LogP1.88
Rot. Bonds2

About 3-hex-2-ynylthiomorpholine

3-hex-2-ynylthiomorpholine (PubChem CID 18958801) has the molecular formula C10H17NS and a molecular weight of 183.32 g/mol. Its IUPAC name is 3-hex-2-ynylthiomorpholine.

Molecular Properties

Compound Name3-hex-2-ynylthiomorpholine
PubChem CID18958801
Molecular FormulaC10H17NS
Molecular Weight183.32 g/mol
Exact Mass183.11
IUPAC Name3-hex-2-ynylthiomorpholine
SMILESCCCC#CCC1CSCCN1
InChIInChI=1S/C10H17NS/c1-2-3-4-5-6-10-9-12-8-7-11-10/h10-11H,2-3,6-9H2,1H3
InChIKeyVQNIBMIIEXUJIW-UHFFFAOYSA-N
XLogP1.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.32
LogP ≤ 51.88
H-Bond Donors ≤ 51
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 3-hex-2-ynylthiomorpholine?
The IUPAC name of 3-hex-2-ynylthiomorpholine (CID 18958801) is 3-hex-2-ynylthiomorpholine.
What is the SMILES notation for 3-hex-2-ynylthiomorpholine?
The canonical SMILES for 3-hex-2-ynylthiomorpholine is CCCC#CCC1CSCCN1.
What is the InChIKey of 3-hex-2-ynylthiomorpholine?
The InChIKey is VQNIBMIIEXUJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS/c1-2-3-4-5-6-10-9-12-8-7-11-10/h10-11H,2-3,6-9H2,1H3.
What are the key properties of 3-hex-2-ynylthiomorpholine?
3-hex-2-ynylthiomorpholine has a molecular weight of 183.32 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-2-ynylthiomorpholine is sourced from PubChem (CID 18958801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).