2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde

C16H17F2NOS — CID 126731671

IUPAC2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde
SMILESCC(C)C1C=CC(SNc2ccc(F)c(C=O)c2F)=CC1
InChIInChI=1S/C16H17F2NOS/c1-10(2)11-3-5-12(6-4-11)21-19-15-8-7-14(17)13(9-20)16(15)18/h3,5-11,19H,4H2,1-2H3
InChIKeyRZQVXCUIWAGVNF-UHFFFAOYSA-N
MW309.38 g/mol
LogP4.95
Rot. Bonds5

About 2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde

2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde (PubChem CID 126731671) has the molecular formula C16H17F2NOS and a molecular weight of 309.38 g/mol. Its IUPAC name is 2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde.

Molecular Properties

Compound Name2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde
PubChem CID126731671
Molecular FormulaC16H17F2NOS
Molecular Weight309.38 g/mol
Exact Mass309.10
IUPAC Name2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde
SMILESCC(C)C1C=CC(SNc2ccc(F)c(C=O)c2F)=CC1
InChIInChI=1S/C16H17F2NOS/c1-10(2)11-3-5-12(6-4-11)21-19-15-8-7-14(17)13(9-20)16(15)18/h3,5-11,19H,4H2,1-2H3
InChIKeyRZQVXCUIWAGVNF-UHFFFAOYSA-N
XLogP4.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 54.95
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 2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde?
The IUPAC name of 2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde (CID 126731671) is 2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde.
What is the SMILES notation for 2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde?
The canonical SMILES for 2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde is CC(C)C1C=CC(SNc2ccc(F)c(C=O)c2F)=CC1.
What is the InChIKey of 2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde?
The InChIKey is RZQVXCUIWAGVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NOS/c1-10(2)11-3-5-12(6-4-11)21-19-15-8-7-14(17)13(9-20)16(15)18/h3,5-11,19H,4H2,1-2H3.
What are the key properties of 2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde?
2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde has a molecular weight of 309.38 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-[(4-propan-2-ylcyclohexa-1,5-dien-1-yl)sulfanylamino]benzaldehyde is sourced from PubChem (CID 126731671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).