(1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one

C30H20OS — CID 134852216

IUPAC(1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one
SMILESO=C1/C(=C/c2ccc(-c3ccccc3)cc2)[C@H](c2ccccc2)c2c1sc1ccccc21
InChIInChI=1S/C30H20OS/c31-29-25(19-20-15-17-22(18-16-20)21-9-3-1-4-10-21)27(23-11-5-2-6-12-23)28-24-13-7-8-14-26(24)32-30(28)29/h1-19,27H/b25-19+/t27-/m0/s1
InChIKeyKNDBJHJNMDWXCH-XIJDOWMKSA-N
MW428.56 g/mol
LogP7.98
Rot. Bonds3

About (1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one

(1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one (PubChem CID 134852216) has the molecular formula C30H20OS and a molecular weight of 428.56 g/mol. Its IUPAC name is (1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one.

Molecular Properties

Compound Name(1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one
PubChem CID134852216
Molecular FormulaC30H20OS
Molecular Weight428.56 g/mol
Exact Mass428.12
IUPAC Name(1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one
SMILESO=C1/C(=C/c2ccc(-c3ccccc3)cc2)[C@H](c2ccccc2)c2c1sc1ccccc21
InChIInChI=1S/C30H20OS/c31-29-25(19-20-15-17-22(18-16-20)21-9-3-1-4-10-21)27(23-11-5-2-6-12-23)28-24-13-7-8-14-26(24)32-30(28)29/h1-19,27H/b25-19+/t27-/m0/s1
InChIKeyKNDBJHJNMDWXCH-XIJDOWMKSA-N
XLogP7.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-phenyl-1,2-dihydrocyclopenta[b][1]benzothiol-3-one
CID 134970084
(2E,3S)-2-[(4-methylphenyl)methylidene]-3-phenyl-3H-inden-1-one
CID 1472122
1,1'-biphenyl;thioxanthen-9-one
CID 159774057
9-iodo-10-(4-methylphenyl)-2-phenyl-12-thiatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3,5,7,9,13,15,17-octaene
CID 122386522
3-fluoro-2-phenylthiochromen-4-one
CID 11097189
2-phenyl-3-[(2-phenyl-1-benzothiophen-3-yl)sulfonyl]-1-benzothiophene
CID 170560290
2-phenyl-3-(2-phenyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 15625929
10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione
CID 10615659
2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
CID 123879199
3-diphenylphosphoryl-2-phenylthiochromen-4-one
CID 162409367
(6R)-3-methyl-2-[(4-phenylphenyl)methylidene]-6-propan-2-ylcyclohexan-1-one
CID 67524387
12-[4-[4-[4-(12H-fluoreno[2,1-b][1]benzothiol-12-yl)phenyl]phenyl]phenyl]-12H-fluoreno[2,1-b][1]benzothiole
CID 139552921

Frequently Asked Questions

What is the IUPAC name of (1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one?
The IUPAC name of (1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one (CID 134852216) is (1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one.
What is the SMILES notation for (1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one?
The canonical SMILES for (1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one is O=C1/C(=C/c2ccc(-c3ccccc3)cc2)[C@H](c2ccccc2)c2c1sc1ccccc21.
What is the InChIKey of (1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one?
The InChIKey is KNDBJHJNMDWXCH-XIJDOWMKSA-N. The full InChI is InChI=1S/C30H20OS/c31-29-25(19-20-15-17-22(18-16-20)21-9-3-1-4-10-21)27(23-11-5-2-6-12-23)28-24-13-7-8-14-26(24)32-30(28)29/h1-19,27H/b25-19+/t27-/m0/s1.
What are the key properties of (1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one?
(1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one has a molecular weight of 428.56 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E)-1-phenyl-2-[(4-phenylphenyl)methylidene]-1H-cyclopenta[b][1]benzothiol-3-one is sourced from PubChem (CID 134852216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).