1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one

C10H15NOS — CID 103595307

IUPAC1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)C1CSCCN1C
InChIInChI=1S/C10H15NOS/c1-3-4-5-10(12)9-8-13-7-6-11(9)2/h9H,5-8H2,1-2H3
InChIKeyRTAOWSPBGYRSBU-UHFFFAOYSA-N
MW197.30 g/mol
LogP1.02
Rot. Bonds2

About 1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one

1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one (PubChem CID 103595307) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one
PubChem CID103595307
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)C1CSCCN1C
InChIInChI=1S/C10H15NOS/c1-3-4-5-10(12)9-8-13-7-6-11(9)2/h9H,5-8H2,1-2H3
InChIKeyRTAOWSPBGYRSBU-UHFFFAOYSA-N
XLogP1.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one?
The IUPAC name of 1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one (CID 103595307) is 1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one.
What is the SMILES notation for 1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one?
The canonical SMILES for 1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one is CC#CCC(=O)C1CSCCN1C.
What is the InChIKey of 1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one?
The InChIKey is RTAOWSPBGYRSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-3-4-5-10(12)9-8-13-7-6-11(9)2/h9H,5-8H2,1-2H3.
What are the key properties of 1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one?
1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one has a molecular weight of 197.30 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylthiomorpholin-3-yl)pent-3-yn-1-one is sourced from PubChem (CID 103595307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).