1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene

C14H16S — CID 144519168

IUPAC1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene
SMILESCCc1ccccc1SC1=CC=CCC1
InChIInChI=1S/C14H16S/c1-2-12-8-6-7-11-14(12)15-13-9-4-3-5-10-13/h3-4,6-9,11H,2,5,10H2,1H3
InChIKeyORTKDGMWGOOVEQ-UHFFFAOYSA-N
MW216.35 g/mol
LogP4.57
Rot. Bonds3

About 1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene

1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene (PubChem CID 144519168) has the molecular formula C14H16S and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene
PubChem CID144519168
Molecular FormulaC14H16S
Molecular Weight216.35 g/mol
Exact Mass216.10
IUPAC Name1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene
SMILESCCc1ccccc1SC1=CC=CCC1
InChIInChI=1S/C14H16S/c1-2-12-8-6-7-11-14(12)15-13-9-4-3-5-10-13/h3-4,6-9,11H,2,5,10H2,1H3
InChIKeyORTKDGMWGOOVEQ-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene?
The IUPAC name of 1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene (CID 144519168) is 1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene is CCc1ccccc1SC1=CC=CCC1.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene?
The InChIKey is ORTKDGMWGOOVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16S/c1-2-12-8-6-7-11-14(12)15-13-9-4-3-5-10-13/h3-4,6-9,11H,2,5,10H2,1H3.
What are the key properties of 1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene?
1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene has a molecular weight of 216.35 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-ylsulfanyl-2-ethylbenzene is sourced from PubChem (CID 144519168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).