2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane

C23H34S2 — CID 10926867

IUPAC2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C2SCCCS2)C(C)(C)CCC1
InChIInChI=1S/C23H34S2/c1-18(12-13-21-20(3)11-7-14-23(21,4)5)9-6-10-19(2)17-22-24-15-8-16-25-22/h6,9-10,12-13,17,22H,7-8,11,14-16H2,1-5H3/b10-6+,13-12+,18-9+,19-17+
InChIKeyCARNOULDFNDEFW-MPLKWBRTSA-N
MW374.66 g/mol
LogP7.71
Rot. Bonds5

About 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane

2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane (PubChem CID 10926867) has the molecular formula C23H34S2 and a molecular weight of 374.66 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane
PubChem CID10926867
Molecular FormulaC23H34S2
Molecular Weight374.66 g/mol
Exact Mass374.21
IUPAC Name2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C2SCCCS2)C(C)(C)CCC1
InChIInChI=1S/C23H34S2/c1-18(12-13-21-20(3)11-7-14-23(21,4)5)9-6-10-19(2)17-22-24-15-8-16-25-22/h6,9-10,12-13,17,22H,7-8,11,14-16H2,1-5H3/b10-6+,13-12+,18-9+,19-17+
InChIKeyCARNOULDFNDEFW-MPLKWBRTSA-N
XLogP7.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane with MolForge

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Launch Full Analysis

Related Compounds

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2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane
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CID 129819088
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2-[1-Methyl-2-(2,6,6-trimethylcyclohex-2-enyl)vinyl][1,3]dithiane
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2-[(1Z,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane
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9-Ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
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9-Ethenyl-8,11,11-trimethyl-7-propa-1,2-dienylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
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S-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(3-acetylsulfanyl-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-yl] ethanethioate
CID 11204708

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane?
The IUPAC name of 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane (CID 10926867) is 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane.
What is the SMILES notation for 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane?
The canonical SMILES for 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C2SCCCS2)C(C)(C)CCC1.
What is the InChIKey of 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane?
The InChIKey is CARNOULDFNDEFW-MPLKWBRTSA-N. The full InChI is InChI=1S/C23H34S2/c1-18(12-13-21-20(3)11-7-14-23(21,4)5)9-6-10-19(2)17-22-24-15-8-16-25-22/h6,9-10,12-13,17,22H,7-8,11,14-16H2,1-5H3/b10-6+,13-12+,18-9+,19-17+.
What are the key properties of 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane?
2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane has a molecular weight of 374.66 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane is sourced from PubChem (CID 10926867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).