2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane

C17H28S — CID 143650371

IUPAC2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane
SMILESCC.CC.CC1C=CC(SC2=CC=CCC2)=CC1
InChIInChI=1S/C13H16S.2C2H6/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;2*1-2/h2-3,5,7,9-11H,4,6,8H2,1H3;2*1-2H3
InChIKeyXUUTYLZFRPLDMK-UHFFFAOYSA-N
MW264.48 g/mol
LogP6.49
Rot. Bonds2

About 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane

2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane (PubChem CID 143650371) has the molecular formula C17H28S and a molecular weight of 264.48 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane
PubChem CID143650371
Molecular FormulaC17H28S
Molecular Weight264.48 g/mol
Exact Mass264.19
IUPAC Name2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane
SMILESCC.CC.CC1C=CC(SC2=CC=CCC2)=CC1
InChIInChI=1S/C13H16S.2C2H6/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;2*1-2/h2-3,5,7,9-11H,4,6,8H2,1H3;2*1-2H3
InChIKeyXUUTYLZFRPLDMK-UHFFFAOYSA-N
XLogP6.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.48
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-(Fluoromethyl)-5-[1-(fluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 139914125
6-ethyl-2,2,6-trimethyl-3H-thiopyran
CID 303449
5-Ethylsulfanyl-6-methylcyclohexa-1,3-diene
CID 18977816
2-propan-2-yl-2H-thiopyran
CID 58503063
1,4-Bis(cyclohexa-1,3-dien-1-ylsulfanyl)cyclohexa-1,3-diene
CID 58960670
6-(2-methylpropyl)-5-propan-2-yl-2H-thiopyran
CID 59139246
1-Methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene
CID 59392094
3,4,5-trimethyl-2-(2-methylcyclopenta-2,4-dien-1-ylidene)-3H-thiophene
CID 67251212
2-Ethyl-5-methyl-3-methylsulfanylcyclohexa-1,3-diene
CID 68079758
4-Cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene
CID 70865588
1-Cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene
CID 71110721
(2E,6E,8E,10E)-12-[(3E,5E,7E,11E)-2,3-dimethyltrideca-3,5,7,11-tetraen-2-yl]sulfanyl-11,12-dimethyltrideca-2,6,8,10-tetraene
CID 88197161

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane?
The IUPAC name of 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane (CID 143650371) is 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane is CC.CC.CC1C=CC(SC2=CC=CCC2)=CC1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane?
The InChIKey is XUUTYLZFRPLDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S.2C2H6/c1-11-7-9-13(10-8-11)14-12-5-3-2-4-6-12;2*1-2/h2-3,5,7,9-11H,4,6,8H2,1H3;2*1-2H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane?
2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane has a molecular weight of 264.48 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-ylsulfanyl-5-methylcyclohexa-1,3-diene;ethane is sourced from PubChem (CID 143650371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).