(2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide

C11H11ClO3S2 — CID 10589628

IUPAC(2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide
SMILESO=[S@@]1CCC[S@@](=O)C12O[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3S2/c12-9-4-2-8(3-5-9)10-11(15-10)16(13)6-1-7-17(11)14/h2-5,10H,1,6-7H2/t10-,16-,17-/m1/s1
InChIKeyAYMYHWXOBJAXMW-FDOKIQAASA-N
MW290.79 g/mol
LogP1.97
Rot. Bonds1

About (2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide

(2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide (PubChem CID 10589628) has the molecular formula C11H11ClO3S2 and a molecular weight of 290.79 g/mol. Its IUPAC name is (2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide.

Molecular Properties

Compound Name(2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide
PubChem CID10589628
Molecular FormulaC11H11ClO3S2
Molecular Weight290.79 g/mol
Exact Mass289.98
IUPAC Name(2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide
SMILESO=[S@@]1CCC[S@@](=O)C12O[C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClO3S2/c12-9-4-2-8(3-5-9)10-11(15-10)16(13)6-1-7-17(11)14/h2-5,10H,1,6-7H2/t10-,16-,17-/m1/s1
InChIKeyAYMYHWXOBJAXMW-FDOKIQAASA-N
XLogP1.97
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-phenyl-1-oxa-4λ4,8λ4-dithiaspiro[2.5]octane 4,8-dioxide
CID 10706239
3-(4-chlorophenyl)-1,2-dioxaspiro[3.3]heptane
CID 56927325
(4R)-4-(4-chlorophenyl)-1,3,2-dioxathiolane 2-oxide
CID 15273377
3-(4-chlorophenyl)oxetane
CID 130113875
(5R,6R)-5-bromo-6-(4-chlorophenyl)-3,3,5-trimethyloxane-2,4-dione
CID 837878
(2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile
CID 100985799
4-(4-chlorophenyl)-2-[4-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole
CID 67533408
3-(4-chlorophenyl)-2,2-dimethylcyclobutan-1-one
CID 11789026
4-(4-chlorophenyl)-6-methylidene-1,3-dioxan-2-one
CID 11499565
(2S,3'S)-3'-(4-chlorophenyl)spiro[3,4-dihydronaphthalene-2,2'-oxirane]-1-one
CID 6933126
trans-(1R,2S)-2-(4-chlorophenyl)cyclopropan-1-amine
CID 39236206
(2S,3R)-2,3-bis(4-chlorophenyl)-1,4-dioxane
CID 71365494

Frequently Asked Questions

What is the IUPAC name of (2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide?
The IUPAC name of (2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide (CID 10589628) is (2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide.
What is the SMILES notation for (2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide?
The canonical SMILES for (2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide is O=[S@@]1CCC[S@@](=O)C12O[C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of (2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide?
The InChIKey is AYMYHWXOBJAXMW-FDOKIQAASA-N. The full InChI is InChI=1S/C11H11ClO3S2/c12-9-4-2-8(3-5-9)10-11(15-10)16(13)6-1-7-17(11)14/h2-5,10H,1,6-7H2/t10-,16-,17-/m1/s1.
What are the key properties of (2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide?
(2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide has a molecular weight of 290.79 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,8R)-2-(4-chlorophenyl)-1-oxa-4lambda4,8lambda4-dithiaspiro[2.5]octane 4,8-dioxide is sourced from PubChem (CID 10589628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).