(3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite

C9H6Cl2O2S2 — CID 175197941

IUPAC(3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite
SMILESO=C1c2cc(SCl)ccc2OCC1SCl
InChIInChI=1S/C9H6Cl2O2S2/c10-14-5-1-2-7-6(3-5)9(12)8(15-11)4-13-7/h1-3,8H,4H2
InChIKeyVORQINCJZBCEJL-UHFFFAOYSA-N
MW281.19 g/mol
LogP3.76
Rot. Bonds2

About (3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite

(3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite (PubChem CID 175197941) has the molecular formula C9H6Cl2O2S2 and a molecular weight of 281.19 g/mol. Its IUPAC name is (3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite.

Molecular Properties

Compound Name(3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite
PubChem CID175197941
Molecular FormulaC9H6Cl2O2S2
Molecular Weight281.19 g/mol
Exact Mass279.92
IUPAC Name(3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite
SMILESO=C1c2cc(SCl)ccc2OCC1SCl
InChIInChI=1S/C9H6Cl2O2S2/c10-14-5-1-2-7-6(3-5)9(12)8(15-11)4-13-7/h1-3,8H,4H2
InChIKeyVORQINCJZBCEJL-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite?
The IUPAC name of (3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite (CID 175197941) is (3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite.
What is the SMILES notation for (3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite?
The canonical SMILES for (3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite is O=C1c2cc(SCl)ccc2OCC1SCl.
What is the InChIKey of (3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite?
The InChIKey is VORQINCJZBCEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O2S2/c10-14-5-1-2-7-6(3-5)9(12)8(15-11)4-13-7/h1-3,8H,4H2.
What are the key properties of (3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite?
(3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite has a molecular weight of 281.19 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorosulfanyl-4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite is sourced from PubChem (CID 175197941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).