3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C16H22O4S — CID 171961329

IUPAC3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCOc1ccccc1C1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H22O4S/c1-2-20-15-9-4-3-8-14(15)16(17)10-12-6-5-7-13(11-16)21(12,18)19/h3-4,8-9,12-13,17H,2,5-7,10-11H2,1H3
InChIKeyGCMQJWXTCPWDPV-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.40
Rot. Bonds3

About 3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171961329) has the molecular formula C16H22O4S and a molecular weight of 310.41 g/mol. Its IUPAC name is 3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171961329
Molecular FormulaC16H22O4S
Molecular Weight310.41 g/mol
Exact Mass310.12
IUPAC Name3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCCOc1ccccc1C1(O)CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C16H22O4S/c1-2-20-15-9-4-3-8-14(15)16(17)10-12-6-5-7-13(11-16)21(12,18)19/h3-4,8-9,12-13,17H,2,5-7,10-11H2,1H3
InChIKeyGCMQJWXTCPWDPV-UHFFFAOYSA-N
XLogP2.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171961329) is 3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is CCOc1ccccc1C1(O)CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is GCMQJWXTCPWDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S/c1-2-20-15-9-4-3-8-14(15)16(17)10-12-6-5-7-13(11-16)21(12,18)19/h3-4,8-9,12-13,17H,2,5-7,10-11H2,1H3.
What are the key properties of 3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 310.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171961329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).