2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C11H8ClN3O3S — CID 43350565

IUPAC2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCc2cc([N+](=O)[O-])ccc2Cl)[nH]1
InChIInChI=1S/C11H8ClN3O3S/c12-9-2-1-8(15(17)18)5-7(9)6-19-11-13-4-3-10(16)14-11/h1-5H,6H2,(H,13,14,16)
InChIKeyMKQNWTADMWRUTC-UHFFFAOYSA-N
MW297.72 g/mol
LogP2.62
Rot. Bonds4

About 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 43350565) has the molecular formula C11H8ClN3O3S and a molecular weight of 297.72 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID43350565
Molecular FormulaC11H8ClN3O3S
Molecular Weight297.72 g/mol
Exact Mass297.00
IUPAC Name2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCc2cc([N+](=O)[O-])ccc2Cl)[nH]1
InChIInChI=1S/C11H8ClN3O3S/c12-9-2-1-8(15(17)18)5-7(9)6-19-11-13-4-3-10(16)14-11/h1-5H,6H2,(H,13,14,16)
InChIKeyMKQNWTADMWRUTC-UHFFFAOYSA-N
XLogP2.62
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-{4-nitrophenyl}ethyl)sulfanyl]-4(3H)-pyrimidinone
CID 822155
2-(2-Chloro-phenylimino)-5-(3-nitro-benzylidene)-thiazolidin-4-one
CID 135512886
(2Z,5Z)-2-(Benzylimino)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 137287456
5-[(2-Chloro-5-nitrophenyl)methylene]-2-imino-1,3-thiazolidin-4-one
CID 1378094
(2E,5E)-2-[(2-Chlorophenyl)imino]-5-[(3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135548618
2-[(4-Nitrobenzyl)thio]pyrimidin-4-ol
CID 241168
2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-pyrimidine-4,6-dione
CID 805029
(E)-2-((4-chlorophenyl)imino)-5-(3-nitrobenzyl)thiazolidin-4-one
CID 86261402
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792135
2-[(4-Chlorophenyl)amino]-5-[(2-nitrophenyl)methylene]-1,3-thiazolin-4-one
CID 135404441
2-[(4-Chlorophenyl)amino]-5-[(3-nitrophenyl)methylene]-1,3-thiazolin-4-one
CID 135538552
(5Z)-5-[(2-chlorophenyl)methylidene]-2-(4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 136228216

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 43350565) is 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is O=c1ccnc(SCc2cc([N+](=O)[O-])ccc2Cl)[nH]1.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is MKQNWTADMWRUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O3S/c12-9-2-1-8(15(17)18)5-7(9)6-19-11-13-4-3-10(16)14-11/h1-5H,6H2,(H,13,14,16).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 297.72 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 43350565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).