ethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate

C12H18O3S — CID 143712035

IUPACethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate
SMILESCCOS(=O)C1=CCC=C(OC(C)C)C=C1
InChIInChI=1S/C12H18O3S/c1-4-14-16(13)12-7-5-6-11(8-9-12)15-10(2)3/h6-10H,4-5H2,1-3H3
InChIKeyRQDOJOUOJNLJSB-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.84
Rot. Bonds5

About ethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate

ethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate (PubChem CID 143712035) has the molecular formula C12H18O3S and a molecular weight of 242.34 g/mol. Its IUPAC name is ethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate.

Molecular Properties

Compound Nameethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate
PubChem CID143712035
Molecular FormulaC12H18O3S
Molecular Weight242.34 g/mol
Exact Mass242.10
IUPAC Nameethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate
SMILESCCOS(=O)C1=CCC=C(OC(C)C)C=C1
InChIInChI=1S/C12H18O3S/c1-4-14-16(13)12-7-5-6-11(8-9-12)15-10(2)3/h6-10H,4-5H2,1-3H3
InChIKeyRQDOJOUOJNLJSB-UHFFFAOYSA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate?
The IUPAC name of ethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate (CID 143712035) is ethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate.
What is the SMILES notation for ethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate?
The canonical SMILES for ethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate is CCOS(=O)C1=CCC=C(OC(C)C)C=C1.
What is the InChIKey of ethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate?
The InChIKey is RQDOJOUOJNLJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S/c1-4-14-16(13)12-7-5-6-11(8-9-12)15-10(2)3/h6-10H,4-5H2,1-3H3.
What are the key properties of ethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate?
ethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate has a molecular weight of 242.34 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propan-2-yloxycyclohepta-1,4,6-triene-1-sulfinate is sourced from PubChem (CID 143712035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).