N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide

C11H8F7NO2S2 — CID 166937653

IUPACN-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide
SMILESCc1ccccc1S(=O)N(C=O)SC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F7NO2S2/c1-7-4-2-3-5-8(7)23(21)19(6-20)22-9(12,10(13,14)15)11(16,17)18/h2-6H,1H3
InChIKeyZKTOCHHTPBBBBC-UHFFFAOYSA-N
MW383.31 g/mol
LogP3.91
Rot. Bonds5

About N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide

N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide (PubChem CID 166937653) has the molecular formula C11H8F7NO2S2 and a molecular weight of 383.31 g/mol. Its IUPAC name is N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide.

Molecular Properties

Compound NameN-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide
PubChem CID166937653
Molecular FormulaC11H8F7NO2S2
Molecular Weight383.31 g/mol
Exact Mass382.99
IUPAC NameN-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide
SMILESCc1ccccc1S(=O)N(C=O)SC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8F7NO2S2/c1-7-4-2-3-5-8(7)23(21)19(6-20)22-9(12,10(13,14)15)11(16,17)18/h2-6H,1H3
InChIKeyZKTOCHHTPBBBBC-UHFFFAOYSA-N
XLogP3.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide?
The IUPAC name of N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide (CID 166937653) is N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide.
What is the SMILES notation for N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide?
The canonical SMILES for N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide is Cc1ccccc1S(=O)N(C=O)SC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide?
The InChIKey is ZKTOCHHTPBBBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F7NO2S2/c1-7-4-2-3-5-8(7)23(21)19(6-20)22-9(12,10(13,14)15)11(16,17)18/h2-6H,1H3.
What are the key properties of N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide?
N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide has a molecular weight of 383.31 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1,2,3,3,3-heptafluoropropan-2-ylsulfanyl)-N-(2-methylphenyl)sulfinylformamide is sourced from PubChem (CID 166937653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).