ethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane

C23H36OS — CID 143495117

IUPACethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane
SMILESC=C/C=C(/C)Cc1cccc(C(C)=O)c1.CC.CSC1CCCCC1
InChIInChI=1S/C14H16O.C7H14S.C2H6/c1-4-6-11(2)9-13-7-5-8-14(10-13)12(3)15;1-8-7-5-3-2-4-6-7;1-2/h4-8,10H,1,9H2,2-3H3;7H,2-6H2,1H3;1-2H3/b11-6-;;
InChIKeyLYTYALWNDCIZEH-LEOXJOGCSA-N
MW360.61 g/mol
LogP7.27
Rot. Bonds5

About ethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane

ethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane (PubChem CID 143495117) has the molecular formula C23H36OS and a molecular weight of 360.61 g/mol. Its IUPAC name is ethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane.

Molecular Properties

Compound Nameethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane
PubChem CID143495117
Molecular FormulaC23H36OS
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Nameethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane
SMILESC=C/C=C(/C)Cc1cccc(C(C)=O)c1.CC.CSC1CCCCC1
InChIInChI=1S/C14H16O.C7H14S.C2H6/c1-4-6-11(2)9-13-7-5-8-14(10-13)12(3)15;1-8-7-5-3-2-4-6-7;1-2/h4-8,10H,1,9H2,2-3H3;7H,2-6H2,1H3;1-2H3/b11-6-;;
InChIKeyLYTYALWNDCIZEH-LEOXJOGCSA-N
XLogP7.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-acetylphenyl)propan-2-one
CID 12950417
1-[3-(cyclobutylmethyl)phenyl]ethanone
CID 115017585
3-(cyclohexylsulfanylmethyl)benzoic acid
CID 28914135
1-[3-(2,2-dimethylbut-3-enyl)phenyl]ethanone
CID 11816526
N'-(cyclohexanecarbonyl)-3-(methylsulfanylmethyl)benzohydrazide
CID 9327285
1-[3-(sulfanylmethyl)phenyl]ethanone
CID 56991195
1-(3-prop-2-ynylphenyl)ethanone
CID 45086131
3-(2-amino-2-sulfanylideneethyl)-N-cyclohexyl-N-methylbenzamide
CID 82179274
1-[3-(thian-3-ylmethyl)phenyl]ethanone
CID 105495401
1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744
1-[3-(cyclopentylsulfanylmethyl)-4-hydroxyphenyl]ethanone
CID 55178866
1-cyclopentylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65138848

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane?
The IUPAC name of ethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane (CID 143495117) is ethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane.
What is the SMILES notation for ethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane?
The canonical SMILES for ethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane is C=C/C=C(/C)Cc1cccc(C(C)=O)c1.CC.CSC1CCCCC1.
What is the InChIKey of ethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane?
The InChIKey is LYTYALWNDCIZEH-LEOXJOGCSA-N. The full InChI is InChI=1S/C14H16O.C7H14S.C2H6/c1-4-6-11(2)9-13-7-5-8-14(10-13)12(3)15;1-8-7-5-3-2-4-6-7;1-2/h4-8,10H,1,9H2,2-3H3;7H,2-6H2,1H3;1-2H3/b11-6-;;.
What are the key properties of ethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane?
ethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane has a molecular weight of 360.61 g/mol, XLogP of 7.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[(2Z)-2-methylpenta-2,4-dienyl]phenyl]ethanone;methylsulfanylcyclohexane is sourced from PubChem (CID 143495117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).