(3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite

C16H12Cl2O2S — CID 15189154

IUPAC(3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite
SMILESCC1(c2ccccc2)Oc2ccccc2C(=O)C1(Cl)SCl
InChIInChI=1S/C16H12Cl2O2S/c1-15(11-7-3-2-4-8-11)16(17,21-18)14(19)12-9-5-6-10-13(12)20-15/h2-10H,1H3
InChIKeyTUWDTLXRVLKXIV-UHFFFAOYSA-N
MW339.24 g/mol
LogP5.00
Rot. Bonds2

About (3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite

(3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite (PubChem CID 15189154) has the molecular formula C16H12Cl2O2S and a molecular weight of 339.24 g/mol. Its IUPAC name is (3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite.

Molecular Properties

Compound Name(3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite
PubChem CID15189154
Molecular FormulaC16H12Cl2O2S
Molecular Weight339.24 g/mol
Exact Mass337.99
IUPAC Name(3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite
SMILESCC1(c2ccccc2)Oc2ccccc2C(=O)C1(Cl)SCl
InChIInChI=1S/C16H12Cl2O2S/c1-15(11-7-3-2-4-8-11)16(17,21-18)14(19)12-9-5-6-10-13(12)20-15/h2-10H,1H3
InChIKeyTUWDTLXRVLKXIV-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite
CID 10756814
(2R)-2-(dimethylamino)-2-phenyl-1-benzofuran-3-one
CID 139129040
2-methoxy-2-methyl-1-benzofuran-3-one
CID 13400306
3-bromo-4-oxo-2,3-diphenylchromen-2-olate
CID 134840633
S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate
CID 10736121
3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one
CID 11140652
2,3,3,4,4-pentamethyl-2-phenylchromene
CID 57198131
3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one
CID 11837042
3-methyl-3-sulfanyl-2H-chromen-4-one
CID 174301602
3-chloro-2,2-dimethyl-3H-chromen-4-one
CID 12531632
2,2-bis(trifluoromethyl)-1-benzofuran-3-one
CID 13384251
2-(4-fluorophenyl)-2-methyl-3H-1,3-benzoxazin-4-one
CID 23821936

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite?
The IUPAC name of (3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite (CID 15189154) is (3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite.
What is the SMILES notation for (3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite?
The canonical SMILES for (3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite is CC1(c2ccccc2)Oc2ccccc2C(=O)C1(Cl)SCl.
What is the InChIKey of (3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite?
The InChIKey is TUWDTLXRVLKXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O2S/c1-15(11-7-3-2-4-8-11)16(17,21-18)14(19)12-9-5-6-10-13(12)20-15/h2-10H,1H3.
What are the key properties of (3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite?
(3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite has a molecular weight of 339.24 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite is sourced from PubChem (CID 15189154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).