1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde

C11H11F2NOS — CID 144522428

IUPAC1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde
SMILESO=CC1(NSc2cc(F)ccc2F)CCC1
InChIInChI=1S/C11H11F2NOS/c12-8-2-3-9(13)10(6-8)16-14-11(7-15)4-1-5-11/h2-3,6-7,14H,1,4-5H2
InChIKeyHTZWTDPAXMFPJG-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.68
Rot. Bonds4

About 1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde

1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde (PubChem CID 144522428) has the molecular formula C11H11F2NOS and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde
PubChem CID144522428
Molecular FormulaC11H11F2NOS
Molecular Weight243.28 g/mol
Exact Mass243.05
IUPAC Name1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde
SMILESO=CC1(NSc2cc(F)ccc2F)CCC1
InChIInChI=1S/C11H11F2NOS/c12-8-2-3-9(13)10(6-8)16-14-11(7-15)4-1-5-11/h2-3,6-7,14H,1,4-5H2
InChIKeyHTZWTDPAXMFPJG-UHFFFAOYSA-N
XLogP2.68
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde?
The IUPAC name of 1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde (CID 144522428) is 1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde.
What is the SMILES notation for 1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde?
The canonical SMILES for 1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde is O=CC1(NSc2cc(F)ccc2F)CCC1.
What is the InChIKey of 1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde?
The InChIKey is HTZWTDPAXMFPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NOS/c12-8-2-3-9(13)10(6-8)16-14-11(7-15)4-1-5-11/h2-3,6-7,14H,1,4-5H2.
What are the key properties of 1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde?
1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde has a molecular weight of 243.28 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)sulfanylamino]cyclobutane-1-carbaldehyde is sourced from PubChem (CID 144522428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).