(3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide

C10H19NO4S — CID 94179503

IUPAC(3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide
SMILESCCOCCCNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-2-15-6-3-5-11-10(12)9-4-7-16(13,14)8-9/h9H,2-8H2,1H3,(H,11,12)/t9-/m1/s1
InChIKeyNDSQLGMGXRHFMS-SECBINFHSA-N
MW249.33 g/mol
LogP-0.04
Rot. Bonds6

About (3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide

(3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide (PubChem CID 94179503) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is (3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide
PubChem CID94179503
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name(3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide
SMILESCCOCCCNC(=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C10H19NO4S/c1-2-15-6-3-5-11-10(12)9-4-7-16(13,14)8-9/h9H,2-8H2,1H3,(H,11,12)/t9-/m1/s1
InChIKeyNDSQLGMGXRHFMS-SECBINFHSA-N
XLogP-0.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide (CID 94179503) is (3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide is CCOCCCNC(=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is NDSQLGMGXRHFMS-SECBINFHSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-2-15-6-3-5-11-10(12)9-4-7-16(13,14)8-9/h9H,2-8H2,1H3,(H,11,12)/t9-/m1/s1.
What are the key properties of (3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide?
(3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 249.33 g/mol, XLogP of -0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-ethoxypropyl)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 94179503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).