4-but-3-ynyl-2-propan-2-ylthiomorpholine

C11H19NS — CID 139026621

IUPAC4-but-3-ynyl-2-propan-2-ylthiomorpholine
SMILESC#CCCN1CCSC(C(C)C)C1
InChIInChI=1S/C11H19NS/c1-4-5-6-12-7-8-13-11(9-12)10(2)3/h1,10-11H,5-9H2,2-3H3
InChIKeyIASVKVVBYAVYHZ-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.08
Rot. Bonds3

About 4-but-3-ynyl-2-propan-2-ylthiomorpholine

4-but-3-ynyl-2-propan-2-ylthiomorpholine (PubChem CID 139026621) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 4-but-3-ynyl-2-propan-2-ylthiomorpholine.

Molecular Properties

Compound Name4-but-3-ynyl-2-propan-2-ylthiomorpholine
PubChem CID139026621
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name4-but-3-ynyl-2-propan-2-ylthiomorpholine
SMILESC#CCCN1CCSC(C(C)C)C1
InChIInChI=1S/C11H19NS/c1-4-5-6-12-7-8-13-11(9-12)10(2)3/h1,10-11H,5-9H2,2-3H3
InChIKeyIASVKVVBYAVYHZ-UHFFFAOYSA-N
XLogP2.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.35
LogP ≤ 52.08
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-propan-2-ylthiomorpholine?
The IUPAC name of 4-but-3-ynyl-2-propan-2-ylthiomorpholine (CID 139026621) is 4-but-3-ynyl-2-propan-2-ylthiomorpholine.
What is the SMILES notation for 4-but-3-ynyl-2-propan-2-ylthiomorpholine?
The canonical SMILES for 4-but-3-ynyl-2-propan-2-ylthiomorpholine is C#CCCN1CCSC(C(C)C)C1.
What is the InChIKey of 4-but-3-ynyl-2-propan-2-ylthiomorpholine?
The InChIKey is IASVKVVBYAVYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-4-5-6-12-7-8-13-11(9-12)10(2)3/h1,10-11H,5-9H2,2-3H3.
What are the key properties of 4-but-3-ynyl-2-propan-2-ylthiomorpholine?
4-but-3-ynyl-2-propan-2-ylthiomorpholine has a molecular weight of 197.35 g/mol, XLogP of 2.08, 3 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-propan-2-ylthiomorpholine is sourced from PubChem (CID 139026621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).