7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde

C9H7F2NO2S — CID 174783947

IUPAC7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde
SMILESFC(F)Oc1cccc2c1OC(C=S)N2
InChIInChI=1S/C9H7F2NO2S/c10-9(11)13-6-3-1-2-5-8(6)14-7(4-15)12-5/h1-4,7,9,12H
InChIKeyQWMWLPZUYNSCFS-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.42
Rot. Bonds3

About 7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde

7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde (PubChem CID 174783947) has the molecular formula C9H7F2NO2S and a molecular weight of 231.22 g/mol. Its IUPAC name is 7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde.

Molecular Properties

Compound Name7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde
PubChem CID174783947
Molecular FormulaC9H7F2NO2S
Molecular Weight231.22 g/mol
Exact Mass231.02
IUPAC Name7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde
SMILESFC(F)Oc1cccc2c1OC(C=S)N2
InChIInChI=1S/C9H7F2NO2S/c10-9(11)13-6-3-1-2-5-8(6)14-7(4-15)12-5/h1-4,7,9,12H
InChIKeyQWMWLPZUYNSCFS-UHFFFAOYSA-N
XLogP2.42
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 166641341
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2-bromo-6-(difluoromethoxy)benzaldehyde
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CID 168535933
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CID 54215709
5-[2-(difluoromethoxy)phenyl]-3-pyrrolidin-2-yl-1,2,4-oxadiazole
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(2R)-2-[2,4-bis(difluoromethoxy)phenyl]-3-methyl-1,2-dihydroquinazolin-4-one
CID 26490668
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CID 117355180
1-[2-(difluoromethoxy)phenyl]-N-[[2-(difluoromethoxy)phenyl]methylideneamino]methanimine
CID 2341684

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde?
The IUPAC name of 7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde (CID 174783947) is 7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde.
What is the SMILES notation for 7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde?
The canonical SMILES for 7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde is FC(F)Oc1cccc2c1OC(C=S)N2.
What is the InChIKey of 7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde?
The InChIKey is QWMWLPZUYNSCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO2S/c10-9(11)13-6-3-1-2-5-8(6)14-7(4-15)12-5/h1-4,7,9,12H.
What are the key properties of 7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde?
7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde has a molecular weight of 231.22 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethoxy)-2,3-dihydro-1,3-benzoxazole-2-carbothialdehyde is sourced from PubChem (CID 174783947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).