ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium

C11H19OS+ — CID 143817266

IUPACethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium
SMILESCCC[S+](CC)C1=CC=C(O)CC1
InChIInChI=1S/C11H18OS/c1-3-9-13(4-2)11-7-5-10(12)6-8-11/h5,7H,3-4,6,8-9H2,1-2H3/p+1
InChIKeyWSRULIBVHPJJFA-UHFFFAOYSA-O
MW199.34 g/mol
LogP3.15
Rot. Bonds4

About ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium

ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium (PubChem CID 143817266) has the molecular formula C11H19OS+ and a molecular weight of 199.34 g/mol. Its IUPAC name is ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium.

Molecular Properties

Compound Nameethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium
PubChem CID143817266
Molecular FormulaC11H19OS+
Molecular Weight199.34 g/mol
Exact Mass199.12
IUPAC Nameethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium
SMILESCCC[S+](CC)C1=CC=C(O)CC1
InChIInChI=1S/C11H18OS/c1-3-9-13(4-2)11-7-5-10(12)6-8-11/h5,7H,3-4,6,8-9H2,1-2H3/p+1
InChIKeyWSRULIBVHPJJFA-UHFFFAOYSA-O
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium?
The IUPAC name of ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium (CID 143817266) is ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium.
What is the SMILES notation for ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium?
The canonical SMILES for ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium is CCC[S+](CC)C1=CC=C(O)CC1.
What is the InChIKey of ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium?
The InChIKey is WSRULIBVHPJJFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18OS/c1-3-9-13(4-2)11-7-5-10(12)6-8-11/h5,7H,3-4,6,8-9H2,1-2H3/p+1.
What are the key properties of ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium?
ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium has a molecular weight of 199.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)-propylsulfanium is sourced from PubChem (CID 143817266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).