9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol

C9H16O4S — CID 115032119

IUPAC9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol
SMILESO=S1(=O)CC2CC(O)CC(C1)C2CO
InChIInChI=1S/C9H16O4S/c10-3-9-6-1-8(11)2-7(9)5-14(12,13)4-6/h6-11H,1-5H2
InChIKeyDTAIPSNCUJJCNN-UHFFFAOYSA-N
MW220.29 g/mol
LogP-0.59
Rot. Bonds1

About 9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol

9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol (PubChem CID 115032119) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol
PubChem CID115032119
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol
SMILESO=S1(=O)CC2CC(O)CC(C1)C2CO
InChIInChI=1S/C9H16O4S/c10-3-9-6-1-8(11)2-7(9)5-14(12,13)4-6/h6-11H,1-5H2
InChIKeyDTAIPSNCUJJCNN-UHFFFAOYSA-N
XLogP-0.59
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Butylsulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
CID 87960880
9-(Hydroxymethyl)-3-thiabicyclo[3.3.1]nonan-7-ol
CID 115017663
7-Methyl-3,3-dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-ol
CID 115023658
(3,3-Dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-yl)methanol
CID 115023659
3,3-Dioxo-3lambda6-thiabicyclo[3.3.1]nonane-7,9-diol
CID 115024694
(7-Methyl-3,3-dioxo-3lambda6-thiabicyclo[3.3.1]nonan-9-yl)methanol
CID 115030941
(3,4-Dimethylcyclohexyl)-(1,1-dioxothian-2-yl)methanol
CID 115806093

Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol (CID 115032119) is 9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol is O=S1(=O)CC2CC(O)CC(C1)C2CO.
What is the InChIKey of 9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol?
The InChIKey is DTAIPSNCUJJCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c10-3-9-6-1-8(11)2-7(9)5-14(12,13)4-6/h6-11H,1-5H2.
What are the key properties of 9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol?
9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol has a molecular weight of 220.29 g/mol, XLogP of -0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-3,3-dioxo-3λ6-thiabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 115032119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).