2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide

C12H22F3NOS — CID 163278730

IUPAC2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide
SMILESC=CC(C)C(CCC(F)(F)F)NS(=O)C(C)(C)C
InChIInChI=1S/C12H22F3NOS/c1-6-9(2)10(7-8-12(13,14)15)16-18(17)11(3,4)5/h6,9-10,16H,1,7-8H2,2-5H3
InChIKeyIWVJIBMUCARZRE-UHFFFAOYSA-N
MW285.38 g/mol
LogP3.57
Rot. Bonds6

About 2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide

2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide (PubChem CID 163278730) has the molecular formula C12H22F3NOS and a molecular weight of 285.38 g/mol. Its IUPAC name is 2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide
PubChem CID163278730
Molecular FormulaC12H22F3NOS
Molecular Weight285.38 g/mol
Exact Mass285.14
IUPAC Name2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide
SMILESC=CC(C)C(CCC(F)(F)F)NS(=O)C(C)(C)C
InChIInChI=1S/C12H22F3NOS/c1-6-9(2)10(7-8-12(13,14)15)16-18(17)11(3,4)5/h6,9-10,16H,1,7-8H2,2-5H3
InChIKeyIWVJIBMUCARZRE-UHFFFAOYSA-N
XLogP3.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide (CID 163278730) is 2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide is C=CC(C)C(CCC(F)(F)F)NS(=O)C(C)(C)C.
What is the InChIKey of 2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide?
The InChIKey is IWVJIBMUCARZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NOS/c1-6-9(2)10(7-8-12(13,14)15)16-18(17)11(3,4)5/h6,9-10,16H,1,7-8H2,2-5H3.
What are the key properties of 2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide?
2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide has a molecular weight of 285.38 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(7,7,7-trifluoro-3-methylhept-1-en-4-yl)propane-2-sulfinamide is sourced from PubChem (CID 163278730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).