2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide

C10H16FNOS — CID 138730244

IUPAC2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide
SMILESCC(C)(S)NC(=O)C1=C(F)CCCC1
InChIInChI=1S/C10H16FNOS/c1-10(2,14)12-9(13)7-5-3-4-6-8(7)11/h14H,3-6H2,1-2H3,(H,12,13)
InChIKeyHBLPQRONVXHYNG-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.57
Rot. Bonds2

About 2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide

2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide (PubChem CID 138730244) has the molecular formula C10H16FNOS and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide
PubChem CID138730244
Molecular FormulaC10H16FNOS
Molecular Weight217.31 g/mol
Exact Mass217.09
IUPAC Name2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide
SMILESCC(C)(S)NC(=O)C1=C(F)CCCC1
InChIInChI=1S/C10H16FNOS/c1-10(2,14)12-9(13)7-5-3-4-6-8(7)11/h14H,3-6H2,1-2H3,(H,12,13)
InChIKeyHBLPQRONVXHYNG-UHFFFAOYSA-N
XLogP2.57
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide?
The IUPAC name of 2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide (CID 138730244) is 2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide.
What is the SMILES notation for 2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide?
The canonical SMILES for 2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide is CC(C)(S)NC(=O)C1=C(F)CCCC1.
What is the InChIKey of 2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide?
The InChIKey is HBLPQRONVXHYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNOS/c1-10(2,14)12-9(13)7-5-3-4-6-8(7)11/h14H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide?
2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide has a molecular weight of 217.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-sulfanylpropan-2-yl)cyclohexene-1-carboxamide is sourced from PubChem (CID 138730244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).