3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate

C13H7F15N2O2S3 — CID 118391999

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate
SMILESO=C(CSc1n[nH]c(=S)s1)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H7F15N2O2S3/c14-7(15,1-2-32-4(31)3-34-6-30-29-5(33)35-6)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h1-3H2,(H,29,33)
InChIKeyHJVUOCHIEZFJGE-UHFFFAOYSA-N
MW604.38 g/mol
LogP6.60
Rot. Bonds11

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate (PubChem CID 118391999) has the molecular formula C13H7F15N2O2S3 and a molecular weight of 604.38 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate
PubChem CID118391999
Molecular FormulaC13H7F15N2O2S3
Molecular Weight604.38 g/mol
Exact Mass603.94
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate
SMILESO=C(CSc1n[nH]c(=S)s1)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H7F15N2O2S3/c14-7(15,1-2-32-4(31)3-34-6-30-29-5(33)35-6)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h1-3H2,(H,29,33)
InChIKeyHJVUOCHIEZFJGE-UHFFFAOYSA-N
XLogP6.60
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.38
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate (CID 118391999) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate is O=C(CSc1n[nH]c(=S)s1)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate?
The InChIKey is HJVUOCHIEZFJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F15N2O2S3/c14-7(15,1-2-32-4(31)3-34-6-30-29-5(33)35-6)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h1-3H2,(H,29,33).
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate has a molecular weight of 604.38 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]acetate is sourced from PubChem (CID 118391999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).