2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide

C10H18F3NOS — CID 167047216

IUPAC2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide
SMILESC=C[C@H](CCC(F)(F)F)NS(=O)C(C)(C)C
InChIInChI=1S/C10H18F3NOS/c1-5-8(6-7-10(11,12)13)14-16(15)9(2,3)4/h5,8,14H,1,6-7H2,2-4H3/t8-,16?/m1/s1
InChIKeyMHVXGCBPKMSWMI-YRFRWJCTSA-N
MW257.32 g/mol
LogP2.94
Rot. Bonds5

About 2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide

2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide (PubChem CID 167047216) has the molecular formula C10H18F3NOS and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide
PubChem CID167047216
Molecular FormulaC10H18F3NOS
Molecular Weight257.32 g/mol
Exact Mass257.11
IUPAC Name2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide
SMILESC=C[C@H](CCC(F)(F)F)NS(=O)C(C)(C)C
InChIInChI=1S/C10H18F3NOS/c1-5-8(6-7-10(11,12)13)14-16(15)9(2,3)4/h5,8,14H,1,6-7H2,2-4H3/t8-,16?/m1/s1
InChIKeyMHVXGCBPKMSWMI-YRFRWJCTSA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.94
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-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide (CID 167047216) is 2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide is C=C[C@H](CCC(F)(F)F)NS(=O)C(C)(C)C.
What is the InChIKey of 2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide?
The InChIKey is MHVXGCBPKMSWMI-YRFRWJCTSA-N. The full InChI is InChI=1S/C10H18F3NOS/c1-5-8(6-7-10(11,12)13)14-16(15)9(2,3)4/h5,8,14H,1,6-7H2,2-4H3/t8-,16?/m1/s1.
What are the key properties of 2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide?
2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide has a molecular weight of 257.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3S)-6,6,6-trifluorohex-1-en-3-yl]propane-2-sulfinamide is sourced from PubChem (CID 167047216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).