(2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one

C18H20OS2 — CID 2470449

IUPAC(2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one
SMILESO=C1C(=C2SCCCS2)CCC[C@]12C[C@H]2c1ccccc1
InChIInChI=1S/C18H20OS2/c19-16-14(17-20-10-5-11-21-17)8-4-9-18(16)12-15(18)13-6-2-1-3-7-13/h1-3,6-7,15H,4-5,8-12H2/t15-,18+/m0/s1
InChIKeyPQZUCECXZRDHCJ-MAUKXSAKSA-N
MW316.49 g/mol
LogP4.99
Rot. Bonds1

About (2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one

(2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one (PubChem CID 2470449) has the molecular formula C18H20OS2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one.

Molecular Properties

Compound Name(2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one
PubChem CID2470449
Molecular FormulaC18H20OS2
Molecular Weight316.49 g/mol
Exact Mass316.10
IUPAC Name(2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one
SMILESO=C1C(=C2SCCCS2)CCC[C@]12C[C@H]2c1ccccc1
InChIInChI=1S/C18H20OS2/c19-16-14(17-20-10-5-11-21-17)8-4-9-18(16)12-15(18)13-6-2-1-3-7-13/h1-3,6-7,15H,4-5,8-12H2/t15-,18+/m0/s1
InChIKeyPQZUCECXZRDHCJ-MAUKXSAKSA-N
XLogP4.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 142121
cis-2,6-Diphenyl-4-tetrahydrothiopyranone
CID 763695
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CID 2806060
1-(1,3-Dithian-2-yl)-2-[4-(2-methylpropyl)phenyl]propan-1-one
CID 46933422
2,6-Bis(4-methylphenyl)thian-4-one
CID 4087730
1-(1,3-Dithian-2-yl)-2-phenylpropan-1-one
CID 46933423
(2'E)-2'-benzylidene-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
CID 51351480
(2'E)-2'-[(4-tert-butylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
CID 54581172
(2'E)-2'-[(4-ethylphenyl)methylidene]-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
CID 54583135
(2'E)-8'a-methyl-2'-[(4-methylphenyl)methylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
CID 54586037
(2'E)-8'a-methyl-2'-[(E)-3-phenylprop-2-enylidene]spiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydronaphthalene]-1'-one
CID 54586065
2-(4-Methylphenyl)-6-phenylthian-4-one
CID 3691467

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one?
The IUPAC name of (2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one (CID 2470449) is (2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one.
What is the SMILES notation for (2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one?
The canonical SMILES for (2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one is O=C1C(=C2SCCCS2)CCC[C@]12C[C@H]2c1ccccc1.
What is the InChIKey of (2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one?
The InChIKey is PQZUCECXZRDHCJ-MAUKXSAKSA-N. The full InChI is InChI=1S/C18H20OS2/c19-16-14(17-20-10-5-11-21-17)8-4-9-18(16)12-15(18)13-6-2-1-3-7-13/h1-3,6-7,15H,4-5,8-12H2/t15-,18+/m0/s1.
What are the key properties of (2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one?
(2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one has a molecular weight of 316.49 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one is sourced from PubChem (CID 2470449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).