4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide

C12H15ClN2OS — CID 55180612

IUPAC4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1SC1CCOCC1
InChIInChI=1S/C12H15ClN2OS/c13-8-1-2-10(12(14)15)11(7-8)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2,(H3,14,15)
InChIKeyKLYDTAVUFNOHLT-UHFFFAOYSA-N
MW270.78 g/mol
LogP2.90
Rot. Bonds3

About 4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide

4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide (PubChem CID 55180612) has the molecular formula C12H15ClN2OS and a molecular weight of 270.78 g/mol. Its IUPAC name is 4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide
PubChem CID55180612
Molecular FormulaC12H15ClN2OS
Molecular Weight270.78 g/mol
Exact Mass270.06
IUPAC Name4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1SC1CCOCC1
InChIInChI=1S/C12H15ClN2OS/c13-8-1-2-10(12(14)15)11(7-8)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2,(H3,14,15)
InChIKeyKLYDTAVUFNOHLT-UHFFFAOYSA-N
XLogP2.90
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.78
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide?
The IUPAC name of 4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide (CID 55180612) is 4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1SC1CCOCC1.
What is the InChIKey of 4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide?
The InChIKey is KLYDTAVUFNOHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-8-1-2-10(12(14)15)11(7-8)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2,(H3,14,15).
What are the key properties of 4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide?
4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide has a molecular weight of 270.78 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(oxan-4-ylsulfanyl)benzenecarboximidamide is sourced from PubChem (CID 55180612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).