2,2-dimethyl-4-pent-4-ynylthiomorpholine

C11H19NS — CID 115873226

IUPAC2,2-dimethyl-4-pent-4-ynylthiomorpholine
SMILESC#CCCCN1CCSC(C)(C)C1
InChIInChI=1S/C11H19NS/c1-4-5-6-7-12-8-9-13-11(2,3)10-12/h1H,5-10H2,2-3H3
InChIKeyZABIWEQJLJYRMA-UHFFFAOYSA-N
MW197.35 g/mol
LogP2.23
Rot. Bonds3

About 2,2-dimethyl-4-pent-4-ynylthiomorpholine

2,2-dimethyl-4-pent-4-ynylthiomorpholine (PubChem CID 115873226) has the molecular formula C11H19NS and a molecular weight of 197.35 g/mol. Its IUPAC name is 2,2-dimethyl-4-pent-4-ynylthiomorpholine.

Molecular Properties

Compound Name2,2-dimethyl-4-pent-4-ynylthiomorpholine
PubChem CID115873226
Molecular FormulaC11H19NS
Molecular Weight197.35 g/mol
Exact Mass197.12
IUPAC Name2,2-dimethyl-4-pent-4-ynylthiomorpholine
SMILESC#CCCCN1CCSC(C)(C)C1
InChIInChI=1S/C11H19NS/c1-4-5-6-7-12-8-9-13-11(2,3)10-12/h1H,5-10H2,2-3H3
InChIKeyZABIWEQJLJYRMA-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-pent-4-ynylthiomorpholine?
The IUPAC name of 2,2-dimethyl-4-pent-4-ynylthiomorpholine (CID 115873226) is 2,2-dimethyl-4-pent-4-ynylthiomorpholine.
What is the SMILES notation for 2,2-dimethyl-4-pent-4-ynylthiomorpholine?
The canonical SMILES for 2,2-dimethyl-4-pent-4-ynylthiomorpholine is C#CCCCN1CCSC(C)(C)C1.
What is the InChIKey of 2,2-dimethyl-4-pent-4-ynylthiomorpholine?
The InChIKey is ZABIWEQJLJYRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS/c1-4-5-6-7-12-8-9-13-11(2,3)10-12/h1H,5-10H2,2-3H3.
What are the key properties of 2,2-dimethyl-4-pent-4-ynylthiomorpholine?
2,2-dimethyl-4-pent-4-ynylthiomorpholine has a molecular weight of 197.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-pent-4-ynylthiomorpholine is sourced from PubChem (CID 115873226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).