diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium

C10H17OS+ — CID 143869035

IUPACdiethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium
SMILESCC[S+](CC)C1=CC=C(O)CC1
InChIInChI=1S/C10H16OS/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5,7H,3-4,6,8H2,1-2H3/p+1
InChIKeyGZHAAMVHBKXKOC-UHFFFAOYSA-O
MW185.31 g/mol
LogP2.76
Rot. Bonds3

About diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium

diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium (PubChem CID 143869035) has the molecular formula C10H17OS+ and a molecular weight of 185.31 g/mol. Its IUPAC name is diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium.

Molecular Properties

Compound Namediethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium
PubChem CID143869035
Molecular FormulaC10H17OS+
Molecular Weight185.31 g/mol
Exact Mass185.10
IUPAC Namediethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium
SMILESCC[S+](CC)C1=CC=C(O)CC1
InChIInChI=1S/C10H16OS/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5,7H,3-4,6,8H2,1-2H3/p+1
InChIKeyGZHAAMVHBKXKOC-UHFFFAOYSA-O
XLogP2.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.76
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 diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium?
The IUPAC name of diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium (CID 143869035) is diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium.
What is the SMILES notation for diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium?
The canonical SMILES for diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium is CC[S+](CC)C1=CC=C(O)CC1.
What is the InChIKey of diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium?
The InChIKey is GZHAAMVHBKXKOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H16OS/c1-3-12(4-2)10-7-5-9(11)6-8-10/h5,7H,3-4,6,8H2,1-2H3/p+1.
What are the key properties of diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium?
diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium has a molecular weight of 185.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(4-hydroxycyclohexa-1,3-dien-1-yl)sulfanium is sourced from PubChem (CID 143869035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).