(E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one

C18H26O2S — CID 51031978

IUPAC(E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one
SMILESCCCCCC/C=C(\C)C(=O)C[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O2S/c1-4-5-6-7-8-9-16(3)18(19)14-21(20)17-12-10-15(2)11-13-17/h9-13H,4-8,14H2,1-3H3/b16-9+/t21-/m0/s1
InChIKeyUQSKHEUEGJQFDA-JUALLIRVSA-N
MW306.47 g/mol
LogP4.59
Rot. Bonds9

About (E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one

(E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one (PubChem CID 51031978) has the molecular formula C18H26O2S and a molecular weight of 306.47 g/mol. Its IUPAC name is (E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one
PubChem CID51031978
Molecular FormulaC18H26O2S
Molecular Weight306.47 g/mol
Exact Mass306.17
IUPAC Name(E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one
SMILESCCCCCC/C=C(\C)C(=O)C[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C18H26O2S/c1-4-5-6-7-8-9-16(3)18(19)14-21(20)17-12-10-15(2)11-13-17/h9-13H,4-8,14H2,1-3H3/b16-9+/t21-/m0/s1
InChIKeyUQSKHEUEGJQFDA-JUALLIRVSA-N
XLogP4.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.59
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

1-methyl-4-[(R)-octylsulfinyl]benzene
CID 135058529
1-[(E)-1-bromohex-1-enyl]sulfinyl-4-methylbenzene
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(Z,2S)-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-ol
CID 51031826
tributyl-[(Z)-1-[(S)-(4-methylphenyl)sulfinyl]hex-1-enyl]stannane
CID 10577652
2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 54403067
[(Z)-1-(4-methylphenyl)sulfinylhept-1-enyl]-triphenylstannane
CID 177405788
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
amino 2-methylpentadec-2-enoate;hydrochloride
CID 174293023
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
(Z)-3-methylnon-3-en-2-one
CID 98567788

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one?
The IUPAC name of (E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one (CID 51031978) is (E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one?
The canonical SMILES for (E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one is CCCCCC/C=C(\C)C(=O)C[S@](=O)c1ccc(C)cc1.
What is the InChIKey of (E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one?
The InChIKey is UQSKHEUEGJQFDA-JUALLIRVSA-N. The full InChI is InChI=1S/C18H26O2S/c1-4-5-6-7-8-9-16(3)18(19)14-21(20)17-12-10-15(2)11-13-17/h9-13H,4-8,14H2,1-3H3/b16-9+/t21-/m0/s1.
What are the key properties of (E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one?
(E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one has a molecular weight of 306.47 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-1-[(S)-(4-methylphenyl)sulfinyl]dec-3-en-2-one is sourced from PubChem (CID 51031978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).