8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol

C10H14O3S — CID 171953177

IUPAC8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESC#CCC1(O)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C10H14O3S/c1-2-5-10(11)6-8-3-4-9(7-10)14(8,12)13/h1,8-9,11H,3-7H2
InChIKeyVWTDHRZAUUTJFV-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.48
Rot. Bonds1

About 8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol

8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171953177) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171953177
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol
SMILESC#CCC1(O)CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C10H14O3S/c1-2-5-10(11)6-8-3-4-9(7-10)14(8,12)13/h1,8-9,11H,3-7H2
InChIKeyVWTDHRZAUUTJFV-UHFFFAOYSA-N
XLogP0.48
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)acetonitrile
CID 171953048
9-oxo-3-prop-2-ynyl-9λ4-thiabicyclo[3.3.1]nonan-3-ol
CID 171953185
8,8-dioxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171957234
cis-(1R,3S)-1-prop-2-ynylcyclohexane-1,3-diol
CID 13197750
1-prop-2-ynylcyclobutan-1-ol
CID 22129000
3-(4-methylpent-3-enyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171952164
3-cyclopropyl-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171953226
1-prop-2-ynylcyclododecan-1-ol
CID 134093446
CID 159549662
CID 159549662
8,8-dioxo-3-pentan-3-yl-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171952735
8,8-dioxo-3-[(2,3,6-trifluorophenyl)methyl]-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171955657
3-propan-2-yl-1-prop-2-ynylcyclohexan-1-ol
CID 107449756

Frequently Asked Questions

What is the IUPAC name of 8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol (CID 171953177) is 8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol is C#CCC1(O)CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is VWTDHRZAUUTJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S/c1-2-5-10(11)6-8-3-4-9(7-10)14(8,12)13/h1,8-9,11H,3-7H2.
What are the key properties of 8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol?
8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 214.29 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-3-prop-2-ynyl-8λ6-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171953177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).