2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide

C12H15FN2OS — CID 106494556

IUPAC2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(F)cccc1SCC1CCCO1
InChIInChI=1S/C12H15FN2OS/c13-9-4-1-5-10(11(9)12(14)15)17-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2,(H3,14,15)
InChIKeyIDECLCDVKMRYCR-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.38
Rot. Bonds4

About 2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide

2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide (PubChem CID 106494556) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
PubChem CID106494556
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1c(F)cccc1SCC1CCCO1
InChIInChI=1S/C12H15FN2OS/c13-9-4-1-5-10(11(9)12(14)15)17-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2,(H3,14,15)
InChIKeyIDECLCDVKMRYCR-UHFFFAOYSA-N
XLogP2.38
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-fluoro-6-(oxolan-2-ylmethylsulfanyl)phenyl]methanamine
CID 106494963
2-cyclopentylsulfanyl-6-fluorobenzenecarboximidamide
CID 79522067
3-(oxolan-2-ylmethylsulfanylmethyl)benzenecarboximidamide
CID 106494594
2-chloro-6-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495918
5,6-dimethyl-3-(oxolan-2-ylmethylsulfanyl)pyridazine-4-carboximidamide
CID 106494553
2-fluoro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 79522698
[2-(oxolan-2-ylmethylsulfanyl)phenyl]methanol
CID 106496659
3-(oxolan-2-ylmethoxy)benzenecarboximidamide
CID 24696878
(1R)-1-[2-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496640
(1R)-1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496639
2-chloro-6-[2-(oxolan-2-yl)ethoxy]benzenecarboximidamide
CID 113277398
2-(2-bromophenyl)sulfanyl-6-fluorobenzenecarboximidamide
CID 79522375

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide?
The IUPAC name of 2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide (CID 106494556) is 2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1c(F)cccc1SCC1CCCO1.
What is the InChIKey of 2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide?
The InChIKey is IDECLCDVKMRYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c13-9-4-1-5-10(11(9)12(14)15)17-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2,(H3,14,15).
What are the key properties of 2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide?
2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide has a molecular weight of 254.33 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(oxolan-2-ylmethylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 106494556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).