ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one

C25H31FO2S — CID 177352787

IUPACethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
SMILESCC.CC.CC(=O)CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21
InChIInChI=1S/C21H19FO2S.2C2H6/c1-13(23)10-19-14(2)20(18-9-6-16(22)12-21(18)19)11-15-4-7-17(8-5-15)25(3)24;2*1-2/h4-9,11-12H,10H2,1-3H3;2*1-2H3/b20-11-;;
InChIKeyTWEXCKYOLNUIJF-ARFXNZMASA-N
MW414.59 g/mol
LogP6.92
Rot. Bonds4

About ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one

ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one (PubChem CID 177352787) has the molecular formula C25H31FO2S and a molecular weight of 414.59 g/mol. Its IUPAC name is ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one.

Molecular Properties

Compound Nameethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
PubChem CID177352787
Molecular FormulaC25H31FO2S
Molecular Weight414.59 g/mol
Exact Mass414.20
IUPAC Nameethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one
SMILESCC.CC.CC(=O)CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21
InChIInChI=1S/C21H19FO2S.2C2H6/c1-13(23)10-19-14(2)20(18-9-6-16(22)12-21(18)19)11-15-4-7-17(8-5-15)25(3)24;2*1-2/h4-9,11-12H,10H2,1-3H3;2*1-2H3/b20-11-;;
InChIKeyTWEXCKYOLNUIJF-ARFXNZMASA-N
XLogP6.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174051324
CID 174051324
sodium;2-[6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetic acid;hydride
CID 173001656
ethane;2-[6-fluoro-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]acetic acid;2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid
CID 163443022
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene;propane
CID 144634993
trimethylsilyl 2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
CID 5366714
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetic acid;sulfosulfamic acid
CID 175012912
2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 71965326
2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 138690924
N-(2-diethoxyphosphorylethyl)-2-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetamide
CID 59810610
(2S)-1-[2-[(3Z)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 41010218
2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide
CID 98215956
(1Z)-3-(diethoxyphosphorylmethyl)-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene
CID 59810544

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one?
The IUPAC name of ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one (CID 177352787) is ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one.
What is the SMILES notation for ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one?
The canonical SMILES for ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one is CC.CC.CC(=O)CC1=C(C)/C(=C/c2ccc(S(C)=O)cc2)c2ccc(F)cc21.
What is the InChIKey of ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one?
The InChIKey is TWEXCKYOLNUIJF-ARFXNZMASA-N. The full InChI is InChI=1S/C21H19FO2S.2C2H6/c1-13(23)10-19-14(2)20(18-9-6-16(22)12-21(18)19)11-15-4-7-17(8-5-15)25(3)24;2*1-2/h4-9,11-12H,10H2,1-3H3;2*1-2H3/b20-11-;;.
What are the key properties of ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one?
ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one has a molecular weight of 414.59 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3Z)-6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]propan-2-one is sourced from PubChem (CID 177352787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).