2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione

C36H66S — CID 143369092

IUPAC2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione
SMILESC=C.CC.CC/C(=C\C=C(C)C)C(C)=S.CCC1CC1.CCCCCC(C)C(C)C1C=CC(C)=CC1C
InChIInChI=1S/C17H30.C10H16S.C5H10.C2H6.C2H4/c1-6-7-8-9-14(3)16(5)17-11-10-13(2)12-15(17)4;1-5-10(9(4)11)7-6-8(2)3;1-2-5-3-4-5;2*1-2/h10-12,14-17H,6-9H2,1-5H3;6-7H,5H2,1-4H3;5H,2-4H2,1H3;1-2H3;1-2H2/b;10-7+;;;
InChIKeyRXQJVZCPAZYMKD-TZPSHCHUSA-N
MW530.99 g/mol
LogP12.92
Rot. Bonds10

About 2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione

2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione (PubChem CID 143369092) has the molecular formula C36H66S and a molecular weight of 530.99 g/mol. Its IUPAC name is 2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione.

Molecular Properties

Compound Name2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione
PubChem CID143369092
Molecular FormulaC36H66S
Molecular Weight530.99 g/mol
Exact Mass530.49
IUPAC Name2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione
SMILESC=C.CC.CC/C(=C\C=C(C)C)C(C)=S.CCC1CC1.CCCCCC(C)C(C)C1C=CC(C)=CC1C
InChIInChI=1S/C17H30.C10H16S.C5H10.C2H6.C2H4/c1-6-7-8-9-14(3)16(5)17-11-10-13(2)12-15(17)4;1-5-10(9(4)11)7-6-8(2)3;1-2-5-3-4-5;2*1-2/h10-12,14-17H,6-9H2,1-5H3;6-7H,5H2,1-4H3;5H,2-4H2,1H3;1-2H3;1-2H2/b;10-7+;;;
InChIKeyRXQJVZCPAZYMKD-TZPSHCHUSA-N
XLogP12.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.99
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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1-ethyl-4-methylcyclohexane;2-methylprop-1-ene
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1-ethyl-4-methylcyclohexane;pentane
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N-heptan-2-ylcyclopentanecarboxamide
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1,3-diethylcyclohexane;3,5-diethylcyclohexene;1-ethyl-4-methylcyclohexane;hexane;2-methylhexane;pentane
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ethane;ethene;ethylcyclobutane
CID 164586585
4-ethylcyclohexane-1-carbothioamide
CID 64749084
2,10,11-trimethylicos-1-ene
CID 123857380
N-heptan-2-yl-4-methylcyclohexane-1-carboxamide
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trans-(1R,2R)-2-[[(2S)-heptan-2-yl]amino]cyclohexan-1-ol
CID 124618869

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione?
The IUPAC name of 2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione (CID 143369092) is 2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione.
What is the SMILES notation for 2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione?
The canonical SMILES for 2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione is C=C.CC.CC/C(=C\C=C(C)C)C(C)=S.CCC1CC1.CCCCCC(C)C(C)C1C=CC(C)=CC1C.
What is the InChIKey of 2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione?
The InChIKey is RXQJVZCPAZYMKD-TZPSHCHUSA-N. The full InChI is InChI=1S/C17H30.C10H16S.C5H10.C2H6.C2H4/c1-6-7-8-9-14(3)16(5)17-11-10-13(2)12-15(17)4;1-5-10(9(4)11)7-6-8(2)3;1-2-5-3-4-5;2*1-2/h10-12,14-17H,6-9H2,1-5H3;6-7H,5H2,1-4H3;5H,2-4H2,1H3;1-2H3;1-2H2/b;10-7+;;;.
What are the key properties of 2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione?
2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione has a molecular weight of 530.99 g/mol, XLogP of 12.92, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-(3-methyloctan-2-yl)cyclohexa-1,3-diene;ethane;ethene;ethylcyclopropane;(3E)-3-ethyl-6-methylhepta-3,5-diene-2-thione is sourced from PubChem (CID 143369092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).