(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite

C13H12Cl2O2S — CID 10756814

IUPAC(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite
SMILESO=C1c2ccccc2OC2(CCCC2)C1(Cl)SCl
InChIInChI=1S/C13H12Cl2O2S/c14-13(18-15)11(16)9-5-1-2-6-10(9)17-12(13)7-3-4-8-12/h1-2,5-6H,3-4,7-8H2
InChIKeyCYNDBDBRCSNQTE-UHFFFAOYSA-N
MW303.21 g/mol
LogP4.40
Rot. Bonds1

About (3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite

(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite (PubChem CID 10756814) has the molecular formula C13H12Cl2O2S and a molecular weight of 303.21 g/mol. Its IUPAC name is (3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite.

Molecular Properties

Compound Name(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite
PubChem CID10756814
Molecular FormulaC13H12Cl2O2S
Molecular Weight303.21 g/mol
Exact Mass301.99
IUPAC Name(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite
SMILESO=C1c2ccccc2OC2(CCCC2)C1(Cl)SCl
InChIInChI=1S/C13H12Cl2O2S/c14-13(18-15)11(16)9-5-1-2-6-10(9)17-12(13)7-3-4-8-12/h1-2,5-6H,3-4,7-8H2
InChIKeyCYNDBDBRCSNQTE-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 54.40
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

3,3-dichlorospiro[chromene-2,1'-cyclohexane]-4-one
CID 11140652
S-(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl)sulfanyl ethanethioate
CID 10736121
3-chloro-3-(4-methylphenyl)sulfonylsulfanylspiro[chromene-2,1'-cyclohexane]-4-one
CID 11837042
(3-chloro-2-methyl-4-oxo-2-phenylchromen-3-yl) thiohypochlorite
CID 15189154
CID 10939991
CID 10939991
spiro[1,3-benzodioxine-2,1'-cyclopentane]-4-one
CID 155387781
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
CID 172559881
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
CID 652743
2-methoxy-2-methyl-1-benzofuran-3-one
CID 13400306
2,2-bis(trifluoromethyl)-1-benzofuran-3-one
CID 13384251
3,3-dichloro-1-oxaspiro[3.4]octan-2-one
CID 10607885
3-bromo-4-oxo-2,3-diphenylchromen-2-olate
CID 134840633

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite?
The IUPAC name of (3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite (CID 10756814) is (3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite.
What is the SMILES notation for (3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite?
The canonical SMILES for (3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite is O=C1c2ccccc2OC2(CCCC2)C1(Cl)SCl.
What is the InChIKey of (3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite?
The InChIKey is CYNDBDBRCSNQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2O2S/c14-13(18-15)11(16)9-5-1-2-6-10(9)17-12(13)7-3-4-8-12/h1-2,5-6H,3-4,7-8H2.
What are the key properties of (3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite?
(3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite has a molecular weight of 303.21 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-oxospiro[chromene-2,1'-cyclopentane]-3-yl) thiohypochlorite is sourced from PubChem (CID 10756814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).