4-(3-hydroxypropyl)thiomorpholine-2,3-dione

C7H11NO3S — CID 19039755

IUPAC4-(3-hydroxypropyl)thiomorpholine-2,3-dione
SMILESO=C1SCCN(CCCO)C1=O
InChIInChI=1S/C7H11NO3S/c9-4-1-2-8-3-5-12-7(11)6(8)10/h9H,1-5H2
InChIKeyPHHNFDFDWVPWQP-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.53
Rot. Bonds3

About 4-(3-hydroxypropyl)thiomorpholine-2,3-dione

4-(3-hydroxypropyl)thiomorpholine-2,3-dione (PubChem CID 19039755) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 4-(3-hydroxypropyl)thiomorpholine-2,3-dione.

Molecular Properties

Compound Name4-(3-hydroxypropyl)thiomorpholine-2,3-dione
PubChem CID19039755
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name4-(3-hydroxypropyl)thiomorpholine-2,3-dione
SMILESO=C1SCCN(CCCO)C1=O
InChIInChI=1S/C7H11NO3S/c9-4-1-2-8-3-5-12-7(11)6(8)10/h9H,1-5H2
InChIKeyPHHNFDFDWVPWQP-UHFFFAOYSA-N
XLogP-0.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropyl)thiomorpholine-2,3-dione?
The IUPAC name of 4-(3-hydroxypropyl)thiomorpholine-2,3-dione (CID 19039755) is 4-(3-hydroxypropyl)thiomorpholine-2,3-dione.
What is the SMILES notation for 4-(3-hydroxypropyl)thiomorpholine-2,3-dione?
The canonical SMILES for 4-(3-hydroxypropyl)thiomorpholine-2,3-dione is O=C1SCCN(CCCO)C1=O.
What is the InChIKey of 4-(3-hydroxypropyl)thiomorpholine-2,3-dione?
The InChIKey is PHHNFDFDWVPWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c9-4-1-2-8-3-5-12-7(11)6(8)10/h9H,1-5H2.
What are the key properties of 4-(3-hydroxypropyl)thiomorpholine-2,3-dione?
4-(3-hydroxypropyl)thiomorpholine-2,3-dione has a molecular weight of 189.24 g/mol, XLogP of -0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropyl)thiomorpholine-2,3-dione is sourced from PubChem (CID 19039755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).