2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione

C13H9ClO3S — CID 10945860

IUPAC2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc([S@](=O)C2=C(Cl)C(=O)C=CC2=O)cc1
InChIInChI=1S/C13H9ClO3S/c1-8-2-4-9(5-3-8)18(17)13-11(16)7-6-10(15)12(13)14/h2-7H,1H3/t18-/m0/s1
InChIKeyHWWXCNJEKGTNSC-SFHVURJKSA-N
MW280.73 g/mol
LogP2.26
Rot. Bonds2

About 2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione

2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 10945860) has the molecular formula C13H9ClO3S and a molecular weight of 280.73 g/mol. Its IUPAC name is 2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID10945860
Molecular FormulaC13H9ClO3S
Molecular Weight280.73 g/mol
Exact Mass280.00
IUPAC Name2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1ccc([S@](=O)C2=C(Cl)C(=O)C=CC2=O)cc1
InChIInChI=1S/C13H9ClO3S/c1-8-2-4-9(5-3-8)18(17)13-11(16)7-6-10(15)12(13)14/h2-7H,1H3/t18-/m0/s1
InChIKeyHWWXCNJEKGTNSC-SFHVURJKSA-N
XLogP2.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione (CID 10945860) is 2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione is Cc1ccc([S@](=O)C2=C(Cl)C(=O)C=CC2=O)cc1.
What is the InChIKey of 2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is HWWXCNJEKGTNSC-SFHVURJKSA-N. The full InChI is InChI=1S/C13H9ClO3S/c1-8-2-4-9(5-3-8)18(17)13-11(16)7-6-10(15)12(13)14/h2-7H,1H3/t18-/m0/s1.
What are the key properties of 2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione?
2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 280.73 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10945860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).