N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide

C17H31NO4S — CID 53238395

IUPACN-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide
SMILESCCCCCCCCCCCS(=O)CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C17H31NO4S/c1-2-3-4-5-6-7-8-9-10-13-23(21)14-16(19)18-15-11-12-22-17(15)20/h15H,2-14H2,1H3,(H,18,19)/t15-,23?/m0/s1
InChIKeyQSQHQSXBSSTFCK-NGMICRHFSA-N
MW345.51 g/mol
LogP2.70
Rot. Bonds13

About N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide

N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide (PubChem CID 53238395) has the molecular formula C17H31NO4S and a molecular weight of 345.51 g/mol. Its IUPAC name is N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide.

Molecular Properties

Compound NameN-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide
PubChem CID53238395
Molecular FormulaC17H31NO4S
Molecular Weight345.51 g/mol
Exact Mass345.20
IUPAC NameN-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide
SMILESCCCCCCCCCCCS(=O)CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C17H31NO4S/c1-2-3-4-5-6-7-8-9-10-13-23(21)14-16(19)18-15-11-12-22-17(15)20/h15H,2-14H2,1H3,(H,18,19)/t15-,23?/m0/s1
InChIKeyQSQHQSXBSSTFCK-NGMICRHFSA-N
XLogP2.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 52.70
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 N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide?
The IUPAC name of N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide (CID 53238395) is N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide.
What is the SMILES notation for N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide?
The canonical SMILES for N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide is CCCCCCCCCCCS(=O)CC(=O)N[C@H]1CCOC1=O.
What is the InChIKey of N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide?
The InChIKey is QSQHQSXBSSTFCK-NGMICRHFSA-N. The full InChI is InChI=1S/C17H31NO4S/c1-2-3-4-5-6-7-8-9-10-13-23(21)14-16(19)18-15-11-12-22-17(15)20/h15H,2-14H2,1H3,(H,18,19)/t15-,23?/m0/s1.
What are the key properties of N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide?
N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide has a molecular weight of 345.51 g/mol, XLogP of 2.70, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxooxolan-3-yl]-2-undecylsulfinylacetamide is sourced from PubChem (CID 53238395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).