3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione

C11H10ClNO2S — CID 19838636

IUPAC3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione
SMILESO=C1CCSC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2S/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-16-11(13)15/h1-4H,5-7H2
InChIKeyAMQQETHLJCRMNY-UHFFFAOYSA-N
MW255.73 g/mol
LogP2.93
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione

3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione (PubChem CID 19838636) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione
PubChem CID19838636
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Name3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione
SMILESO=C1CCSC(=O)N1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2S/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-16-11(13)15/h1-4H,5-7H2
InChIKeyAMQQETHLJCRMNY-UHFFFAOYSA-N
XLogP2.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzonitrile
CID 107882256
4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid
CID 106698938
7-(1,3-azaphosphet-2-yl)-5-[(4-chlorophenyl)methyl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one
CID 164874018
(2Z)-3-[(4-chlorophenyl)methyl]-2-(cyclopentylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 127049166
3-[(4-chlorophenyl)methyl]-1,3-oxazolidine-2,4-dione
CID 141225509
1-[(4-chlorophenyl)methyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]-1-methylurea
CID 56566385
4-[(4-chlorophenyl)methyl]thiomorpholin-3-one
CID 134110117
1-[(4-chlorophenyl)methyl]-6-iodo-3,4-dihydroquinolin-2-one
CID 79784832
3-[(4-phenoxyphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 23125222
7-[5-(2-amino-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 164874164
1-[(4-ethylphenyl)methyl]piperidine-2,6-dione
CID 82128665
(2Z)-3-[(4-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 7667957

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione (CID 19838636) is 3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione is O=C1CCSC(=O)N1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione?
The InChIKey is AMQQETHLJCRMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-16-11(13)15/h1-4H,5-7H2.
What are the key properties of 3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione?
3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione has a molecular weight of 255.73 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1,3-thiazinane-2,4-dione is sourced from PubChem (CID 19838636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).