1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene

C10H12S — CID 89243473

IUPAC1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene
SMILESCCSCC1=C=CC=CC=C1
InChIInChI=1S/C10H12S/c1-2-11-9-10-7-5-3-4-6-8-10/h3-7H,2,9H2,1H3
InChIKeyDQULQIPSALJVSH-UHFFFAOYSA-N
MW164.27 g/mol
LogP2.95
Rot. Bonds3

About 1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene

1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene (PubChem CID 89243473) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene.

Molecular Properties

Compound Name1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene
PubChem CID89243473
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene
SMILESCCSCC1=C=CC=CC=C1
InChIInChI=1S/C10H12S/c1-2-11-9-10-7-5-3-4-6-8-10/h3-7H,2,9H2,1H3
InChIKeyDQULQIPSALJVSH-UHFFFAOYSA-N
XLogP2.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene?
The IUPAC name of 1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene (CID 89243473) is 1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene.
What is the SMILES notation for 1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene?
The canonical SMILES for 1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene is CCSCC1=C=CC=CC=C1.
What is the InChIKey of 1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene?
The InChIKey is DQULQIPSALJVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12S/c1-2-11-9-10-7-5-3-4-6-8-10/h3-7H,2,9H2,1H3.
What are the key properties of 1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene?
1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene has a molecular weight of 164.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylsulfanylmethyl)cyclohepta-1,2,4,6-tetraene is sourced from PubChem (CID 89243473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).