2,2-dimethyl-4-prop-2-ynylthiomorpholine

C9H15NS — CID 115683618

IUPAC2,2-dimethyl-4-prop-2-ynylthiomorpholine
SMILESC#CCN1CCSC(C)(C)C1
InChIInChI=1S/C9H15NS/c1-4-5-10-6-7-11-9(2,3)8-10/h1H,5-8H2,2-3H3
InChIKeyNFQSHZXSTQIBBC-UHFFFAOYSA-N
MW169.29 g/mol
LogP1.45
Rot. Bonds1

About 2,2-dimethyl-4-prop-2-ynylthiomorpholine

2,2-dimethyl-4-prop-2-ynylthiomorpholine (PubChem CID 115683618) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is 2,2-dimethyl-4-prop-2-ynylthiomorpholine.

Molecular Properties

Compound Name2,2-dimethyl-4-prop-2-ynylthiomorpholine
PubChem CID115683618
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name2,2-dimethyl-4-prop-2-ynylthiomorpholine
SMILESC#CCN1CCSC(C)(C)C1
InChIInChI=1S/C9H15NS/c1-4-5-10-6-7-11-9(2,3)8-10/h1H,5-8H2,2-3H3
InChIKeyNFQSHZXSTQIBBC-UHFFFAOYSA-N
XLogP1.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.45
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 2,2-dimethyl-4-prop-2-ynylthiomorpholine?
The IUPAC name of 2,2-dimethyl-4-prop-2-ynylthiomorpholine (CID 115683618) is 2,2-dimethyl-4-prop-2-ynylthiomorpholine.
What is the SMILES notation for 2,2-dimethyl-4-prop-2-ynylthiomorpholine?
The canonical SMILES for 2,2-dimethyl-4-prop-2-ynylthiomorpholine is C#CCN1CCSC(C)(C)C1.
What is the InChIKey of 2,2-dimethyl-4-prop-2-ynylthiomorpholine?
The InChIKey is NFQSHZXSTQIBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS/c1-4-5-10-6-7-11-9(2,3)8-10/h1H,5-8H2,2-3H3.
What are the key properties of 2,2-dimethyl-4-prop-2-ynylthiomorpholine?
2,2-dimethyl-4-prop-2-ynylthiomorpholine has a molecular weight of 169.29 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-prop-2-ynylthiomorpholine is sourced from PubChem (CID 115683618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).