2-ethylsulfanylcyclohexa-1,3-diene

C8H12S — CID 90763365

IUPAC2-ethylsulfanylcyclohexa-1,3-diene
SMILESCCSC1=CCCC=C1
InChIInChI=1S/C8H12S/c1-2-9-8-6-4-3-5-7-8/h4,6-7H,2-3,5H2,1H3
InChIKeyBBBVZWNYJVMWAN-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.97
Rot. Bonds2

About 2-ethylsulfanylcyclohexa-1,3-diene

2-ethylsulfanylcyclohexa-1,3-diene (PubChem CID 90763365) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 2-ethylsulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethylsulfanylcyclohexa-1,3-diene
PubChem CID90763365
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name2-ethylsulfanylcyclohexa-1,3-diene
SMILESCCSC1=CCCC=C1
InChIInChI=1S/C8H12S/c1-2-9-8-6-4-3-5-7-8/h4,6-7H,2-3,5H2,1H3
InChIKeyBBBVZWNYJVMWAN-UHFFFAOYSA-N
XLogP2.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylcyclohexa-1,3-diene?
The IUPAC name of 2-ethylsulfanylcyclohexa-1,3-diene (CID 90763365) is 2-ethylsulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 2-ethylsulfanylcyclohexa-1,3-diene?
The canonical SMILES for 2-ethylsulfanylcyclohexa-1,3-diene is CCSC1=CCCC=C1.
What is the InChIKey of 2-ethylsulfanylcyclohexa-1,3-diene?
The InChIKey is BBBVZWNYJVMWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-2-9-8-6-4-3-5-7-8/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 2-ethylsulfanylcyclohexa-1,3-diene?
2-ethylsulfanylcyclohexa-1,3-diene has a molecular weight of 140.25 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 90763365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).