2-isothiocyanato-1-phenylethanone

C9H7NOS — CID 13226143

IUPAC2-isothiocyanato-1-phenylethanone
SMILESO=C(CN=C=S)c1ccccc1
InChIInChI=1S/C9H7NOS/c11-9(6-10-7-12)8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyRZWIESWRVZTWRW-UHFFFAOYSA-N
MW177.23 g/mol
LogP1.97
Rot. Bonds3

About 2-isothiocyanato-1-phenylethanone

2-isothiocyanato-1-phenylethanone (PubChem CID 13226143) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 2-isothiocyanato-1-phenylethanone.

Molecular Properties

Compound Name2-isothiocyanato-1-phenylethanone
PubChem CID13226143
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name2-isothiocyanato-1-phenylethanone
SMILESO=C(CN=C=S)c1ccccc1
InChIInChI=1S/C9H7NOS/c11-9(6-10-7-12)8-4-2-1-3-5-8/h1-5H,6H2
InChIKeyRZWIESWRVZTWRW-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Metamfepramone
CID 71872
Ethanone, 2-amino-1-phenyl-, hydrochloride (1:1)
CID 2723597
3-(Dimethylamino)-1-phenyl-1-propanone
CID 77042
Phenacylamine
CID 11952
Benzoyl isothiocyanate
CID 68284
2-Azido-1-phenylethanone
CID 10986553
Phenylglyoxylic acid amide
CID 82018
Phenacylazanium;chloride
CID 21641
2-Methylbenzoyl isothiocyanate
CID 141396
Ethanone, 1-phenyl-2-(1-pyrrolidinyl)-
CID 11095393
2-(Methylamino)-1-phenylethanone
CID 416157
Ethanone, 2-(dimethylamino)-1-phenyl-
CID 137890

Frequently Asked Questions

What is the IUPAC name of 2-isothiocyanato-1-phenylethanone?
The IUPAC name of 2-isothiocyanato-1-phenylethanone (CID 13226143) is 2-isothiocyanato-1-phenylethanone.
What is the SMILES notation for 2-isothiocyanato-1-phenylethanone?
The canonical SMILES for 2-isothiocyanato-1-phenylethanone is O=C(CN=C=S)c1ccccc1.
What is the InChIKey of 2-isothiocyanato-1-phenylethanone?
The InChIKey is RZWIESWRVZTWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c11-9(6-10-7-12)8-4-2-1-3-5-8/h1-5H,6H2.
What are the key properties of 2-isothiocyanato-1-phenylethanone?
2-isothiocyanato-1-phenylethanone has a molecular weight of 177.23 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isothiocyanato-1-phenylethanone is sourced from PubChem (CID 13226143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).