2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene

C10H14S — CID 89242827

IUPAC2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene
SMILESCCSCC1=CCC=CC=C1
InChIInChI=1S/C10H14S/c1-2-11-9-10-7-5-3-4-6-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeySLLBRKIRJWYOHZ-UHFFFAOYSA-N
MW166.29 g/mol
LogP3.18
Rot. Bonds3

About 2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene

2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene (PubChem CID 89242827) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene
PubChem CID89242827
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene
SMILESCCSCC1=CCC=CC=C1
InChIInChI=1S/C10H14S/c1-2-11-9-10-7-5-3-4-6-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKeySLLBRKIRJWYOHZ-UHFFFAOYSA-N
XLogP3.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene?
The IUPAC name of 2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene (CID 89242827) is 2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene?
The canonical SMILES for 2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene is CCSCC1=CCC=CC=C1.
What is the InChIKey of 2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene?
The InChIKey is SLLBRKIRJWYOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c1-2-11-9-10-7-5-3-4-6-8-10/h3-5,7-8H,2,6,9H2,1H3.
What are the key properties of 2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene?
2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene has a molecular weight of 166.29 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 89242827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).