3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one

C24H28O2S — CID 67935190

IUPAC3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one
SMILESCC1C(C)(C)c2ccc(C(=O)C=Cc3ccc(S(C)=O)cc3)cc2C1(C)C
InChIInChI=1S/C24H28O2S/c1-16-23(2,3)20-13-10-18(15-21(20)24(16,4)5)22(25)14-9-17-7-11-19(12-8-17)27(6)26/h7-16H,1-6H3
InChIKeyPMUCZNRZRBDXJZ-UHFFFAOYSA-N
MW380.55 g/mol
LogP5.53
Rot. Bonds4

About 3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one

3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one (PubChem CID 67935190) has the molecular formula C24H28O2S and a molecular weight of 380.55 g/mol. Its IUPAC name is 3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one
PubChem CID67935190
Molecular FormulaC24H28O2S
Molecular Weight380.55 g/mol
Exact Mass380.18
IUPAC Name3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one
SMILESCC1C(C)(C)c2ccc(C(=O)C=Cc3ccc(S(C)=O)cc3)cc2C1(C)C
InChIInChI=1S/C24H28O2S/c1-16-23(2,3)20-13-10-18(15-21(20)24(16,4)5)22(25)14-9-17-7-11-19(12-8-17)27(6)26/h7-16H,1-6H3
InChIKeyPMUCZNRZRBDXJZ-UHFFFAOYSA-N
XLogP5.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.55
LogP ≤ 55.53
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

4-(4-methylsulfinylphenyl)but-3-en-2-one
CID 71324166
(E)-3-(4-methylsulfonylphenyl)-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
CID 14327182
ethyl 4-oxo-4-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)butanoate
CID 19774796
[6-[6-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)naphthalen-2-yl]sulfonylnaphthalen-2-yl]-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)methanone
CID 139711832
4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 82640426
1,3-bis(3,4-diaminophenyl)prop-2-en-1-one
CID 130286820
(E)-N-ethyl-2-methyl-3-[4-(1,1,2,3,3-pentamethyl-2H-indene-5-carbonyl)phenyl]prop-2-enamide
CID 70349283
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
N-ethyl-4-[3-oxo-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzenesulfonamide
CID 67935172
(E)-1-naphthalen-2-yl-3-[4-[(E)-3-naphthalen-2-yl-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 10939059
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
1-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
CID 140992150

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one (CID 67935190) is 3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one is CC1C(C)(C)c2ccc(C(=O)C=Cc3ccc(S(C)=O)cc3)cc2C1(C)C.
What is the InChIKey of 3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one?
The InChIKey is PMUCZNRZRBDXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O2S/c1-16-23(2,3)20-13-10-18(15-21(20)24(16,4)5)22(25)14-9-17-7-11-19(12-8-17)27(6)26/h7-16H,1-6H3.
What are the key properties of 3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one?
3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one has a molecular weight of 380.55 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfinylphenyl)-1-(1,1,2,3,3-pentamethyl-2H-inden-5-yl)prop-2-en-1-one is sourced from PubChem (CID 67935190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).