(1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one

C10H12OS — CID 100990145

IUPAC(1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one
SMILESC=C1[C@H]2C[C@H]3C[C@@H]1S[C@@H](C2)C3=O
InChIInChI=1S/C10H12OS/c1-5-6-2-7-4-8(5)12-9(3-6)10(7)11/h6-9H,1-4H2/t6-,7-,8-,9-/m0/s1
InChIKeyLBEUYUGVUSRGDE-JBDRJPRFSA-N
MW180.27 g/mol
LogP2.03
Rot. Bonds

About (1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one

(1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one (PubChem CID 100990145) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is (1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one.

Molecular Properties

Compound Name(1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one
PubChem CID100990145
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC Name(1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one
SMILESC=C1[C@H]2C[C@H]3C[C@@H]1S[C@@H](C2)C3=O
InChIInChI=1S/C10H12OS/c1-5-6-2-7-4-8(5)12-9(3-6)10(7)11/h6-9H,1-4H2/t6-,7-,8-,9-/m0/s1
InChIKeyLBEUYUGVUSRGDE-JBDRJPRFSA-N
XLogP2.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[1.1.1]pentan-2-one
CID 13356641
4-methyl-8-methylideneadamantan-2-one
CID 19830417
(1S,5S)-adamantane-2,4-dione
CID 98117428
(1S,3S,5S,7S)-4-bromoadamantane-2,6-dione
CID 11139326
(1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one
CID 6994514
3,7-dimethylbicyclo[3.3.1]nonan-9-one
CID 101110552
pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3,10-dione
CID 78226067
dimethyl (1R,3S,5R,7S)-2,6-dioxobicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 721750
(1S,5S)-3-azabicyclo[3.1.1]heptan-6-one
CID 98137974
tricyclo[6.2.1.02,7]undec-2(7)-ene-3,6-dione
CID 13070254
[(1R,3R,5S,7S)-4,8-dioxo-2-adamantyl] acetate
CID 101286872
4-(methylamino)adamantane-2,6-dione
CID 551123

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one?
The IUPAC name of (1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one (CID 100990145) is (1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one.
What is the SMILES notation for (1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one?
The canonical SMILES for (1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one is C=C1[C@H]2C[C@H]3C[C@@H]1S[C@@H](C2)C3=O.
What is the InChIKey of (1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one?
The InChIKey is LBEUYUGVUSRGDE-JBDRJPRFSA-N. The full InChI is InChI=1S/C10H12OS/c1-5-6-2-7-4-8(5)12-9(3-6)10(7)11/h6-9H,1-4H2/t6-,7-,8-,9-/m0/s1.
What are the key properties of (1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one?
(1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one has a molecular weight of 180.27 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,7S)-8-methylidene-2-thiatricyclo[3.3.1.13,7]decan-4-one is sourced from PubChem (CID 100990145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).