CAS
91060-93-4 Purity
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91060-93-4 Purity
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3-Allyl-7-chloro-2-mercapto-3H-quinazolin-4-one
CAS
91063-29-5
Catalog Number
ACM91063295
Category
Other Products
Molecular Weight
251.712020 [g/mol]
Molecular Formula
C11H9ClN2OS
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Specification
Synonyms
ZINC03316917, 91063-29-5
IUPAC Name
7-chloro-3-prop-2-enyl-2-sulfanylidenequinazolin-4-olate
InChI Key
ZKFKZFWFIZJMTQ-UHFFFAOYSA-M
Boiling Point
377.4ºC at 760mmHg
Flash Point
182.1ºC
Density
1.43g/cm³
Exact Mass
252.01200
H-Bond Acceptor
1
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula of the compound is C11H9ClN2OS.
When was the compound created and last modified according to PubChem?
The compound was created on 2005-07-15 and last modified on 2023-12-30.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 7-chloro-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the InChI of the compound?
The InChI of the compound is InChI=1S/C11H9ClN2OS/c1-2-5-14-10(15)8-4-3-7(12)6-9(8)13-11(14)16/h2-4,6H,1,5H2,(H,13,16).
What is the Canonical SMILES of the compound?
The Canonical SMILES of the compound is C=CCN1C(=O)C2=C(C=C(C=C2)Cl)NC1=S.
What is the molecular weight of the compound?
The molecular weight of the compound is 252.72 g/mol.
How many hydrogen bond donor counts are there in the compound?
There is 1 hydrogen bond donor count in the compound.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 64.4 Ų.
How many rotatable bond counts are there in the compound?
There are 2 rotatable bond counts in the compound.
Is the compound canonicalized according to PubChem?
Yes, the compound is canonicalized according to PubChem.
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