2-(isothiocyanatomethyl)benzaldehyde

C9H7NOS — CID 87933910

IUPAC2-(isothiocyanatomethyl)benzaldehyde
SMILESO=Cc1ccccc1CN=C=S
InChIInChI=1S/C9H7NOS/c11-6-9-4-2-1-3-8(9)5-10-7-12/h1-4,6H,5H2
InChIKeyVPTBLWATMVODIM-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.10
Rot. Bonds3

About 2-(isothiocyanatomethyl)benzaldehyde

2-(isothiocyanatomethyl)benzaldehyde (PubChem CID 87933910) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 2-(isothiocyanatomethyl)benzaldehyde.

Molecular Properties

Compound Name2-(isothiocyanatomethyl)benzaldehyde
PubChem CID87933910
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name2-(isothiocyanatomethyl)benzaldehyde
SMILESO=Cc1ccccc1CN=C=S
InChIInChI=1S/C9H7NOS/c11-6-9-4-2-1-3-8(9)5-10-7-12/h1-4,6H,5H2
InChIKeyVPTBLWATMVODIM-UHFFFAOYSA-N
XLogP2.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzoyl isothiocyanate
CID 68284
2-Methylbenzoyl isothiocyanate
CID 141396
2-Formylbenzamide
CID 15501010
2-(Dimethylaminomethyl)benzaldehyde; tris(oxoniumylidynemethyl)chromium
CID 86574941
2-Isothiocyanato-1-phenylethan-1-one
CID 13226143
Isoquinolin-4-one
CID 19881266
2-(Nitromethyl)benzaldehyde
CID 71665290
o-(Azidomethyl)-benzaldehyde
CID 86244099
2-[2-(Aminomethyl)phenyl]benzaldehyde
CID 131843723
2-(Trifluoromethyl)-1-benzenecarbonyl isothiocyanate
CID 16776691
2-[(Dimethylamino)methyl]-5-fluorobenzaldehyde
CID 87946053
2-(Aminomethyl)-5-fluorobenzaldehyde
CID 117276016

Frequently Asked Questions

What is the IUPAC name of 2-(isothiocyanatomethyl)benzaldehyde?
The IUPAC name of 2-(isothiocyanatomethyl)benzaldehyde (CID 87933910) is 2-(isothiocyanatomethyl)benzaldehyde.
What is the SMILES notation for 2-(isothiocyanatomethyl)benzaldehyde?
The canonical SMILES for 2-(isothiocyanatomethyl)benzaldehyde is O=Cc1ccccc1CN=C=S.
What is the InChIKey of 2-(isothiocyanatomethyl)benzaldehyde?
The InChIKey is VPTBLWATMVODIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c11-6-9-4-2-1-3-8(9)5-10-7-12/h1-4,6H,5H2.
What are the key properties of 2-(isothiocyanatomethyl)benzaldehyde?
2-(isothiocyanatomethyl)benzaldehyde has a molecular weight of 177.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isothiocyanatomethyl)benzaldehyde is sourced from PubChem (CID 87933910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).