(E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one

C18H26O2S — CID 102516236

IUPAC(E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one
SMILESCCCCCC(=O)/C(=C\C(C)C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O2S/c1-5-6-7-8-17(19)18(13-14(2)3)21(20)16-11-9-15(4)10-12-16/h9-14H,5-8H2,1-4H3/b18-13+
InChIKeyVJGPOEBGBPFYIL-QGOAFFKASA-N
MW306.47 g/mol
LogP4.79
Rot. Bonds8

About (E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one

(E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one (PubChem CID 102516236) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is (E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one.

Molecular Properties

Compound Name(E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one
PubChem CID102516236
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name(E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one
SMILESCCCCCC(=O)/C(=C\C(C)C)S(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O2S/c1-5-6-7-8-17(19)18(13-14(2)3)21(20)16-11-9-15(4)10-12-16/h9-14H,5-8H2,1-4H3/b18-13+
InChIKeyVJGPOEBGBPFYIL-QGOAFFKASA-N
XLogP4.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6Z)-6-[[(R)-(4-methylphenyl)sulfinyl]methylidene]decan-5-one
CID 53305514
(Z,5S,8R)-8-methyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376298
(Z,2S,5R)-3-(4-methylphenyl)sulfinyl-2-phenylnon-3-en-5-ol
CID 102376307
(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
CID 102376299
hexanoic acid;1,4-xylene
CID 23205671
(2Z)-2-[(4-methylphenyl)sulfinylmethylidene]-1-phenylheptan-1-ol
CID 177426448
(5R,6E,8E)-7-(4-methylphenyl)sulfinyldodeca-6,8-dien-5-ol
CID 102091567
1-[(S)-[(E)-1-iodo-2-methylhex-1-enyl]sulfinyl]-4-methylbenzene
CID 10713647
1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene
CID 177431427
(E)-4-(4-methylphenyl)sulfinyl-1,7-diphenylhept-4-en-3-one
CID 102040409
3-[(4-methylphenyl)methylidene]octan-2-one
CID 68528925
tributyl-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enyl]stannane
CID 10577652

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one?
The IUPAC name of (E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one (CID 102516236) is (E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one.
What is the SMILES notation for (E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one?
The canonical SMILES for (E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one is CCCCCC(=O)/C(=C\C(C)C)S(=O)c1ccc(C)cc1.
What is the InChIKey of (E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one?
The InChIKey is VJGPOEBGBPFYIL-QGOAFFKASA-N. The full InChI is InChI=1S/C18H26O2S/c1-5-6-7-8-17(19)18(13-14(2)3)21(20)16-11-9-15(4)10-12-16/h9-14H,5-8H2,1-4H3/b18-13+.
What are the key properties of (E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one?
(E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one has a molecular weight of 306.47 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(4-methylphenyl)sulfinyldec-3-en-5-one is sourced from PubChem (CID 102516236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).