N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide

C9H10F7NO3S2 — CID 11888610

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide
SMILESO=C(CSC(F)(F)C(F)(F)C(F)(F)F)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C9H10F7NO3S2/c10-7(11,8(12,13)14)9(15,16)21-3-6(18)17-5-1-2-22(19,20)4-5/h5H,1-4H2,(H,17,18)/t5-/m0/s1
InChIKeyYWYXMMHFUYUQTL-YFKPBYRVSA-N
MW377.30 g/mol
LogP1.81
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide (PubChem CID 11888610) has the molecular formula C9H10F7NO3S2 and a molecular weight of 377.30 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide
PubChem CID11888610
Molecular FormulaC9H10F7NO3S2
Molecular Weight377.30 g/mol
Exact Mass377.00
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide
SMILESO=C(CSC(F)(F)C(F)(F)C(F)(F)F)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C9H10F7NO3S2/c10-7(11,8(12,13)14)9(15,16)21-3-6(18)17-5-1-2-22(19,20)4-5/h5H,1-4H2,(H,17,18)/t5-/m0/s1
InChIKeyYWYXMMHFUYUQTL-YFKPBYRVSA-N
XLogP1.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide (CID 11888610) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide is O=C(CSC(F)(F)C(F)(F)C(F)(F)F)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide?
The InChIKey is YWYXMMHFUYUQTL-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10F7NO3S2/c10-7(11,8(12,13)14)9(15,16)21-3-6(18)17-5-1-2-22(19,20)4-5/h5H,1-4H2,(H,17,18)/t5-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide has a molecular weight of 377.30 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide is sourced from PubChem (CID 11888610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).