6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C9H12O2S — CID 146254697

IUPAC6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC12C(=O)OC3CC(CC31)C2S
InChIInChI=1S/C9H12O2S/c1-9-5-2-4(7(9)12)3-6(5)11-8(9)10/h4-7,12H,2-3H2,1H3
InChIKeyDJOYKPVDSZVCIQ-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.26
Rot. Bonds

About 6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 146254697) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID146254697
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC12C(=O)OC3CC(CC31)C2S
InChIInChI=1S/C9H12O2S/c1-9-5-2-4(7(9)12)3-6(5)11-8(9)10/h4-7,12H,2-3H2,1H3
InChIKeyDJOYKPVDSZVCIQ-UHFFFAOYSA-N
XLogP1.26
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(1R,3R,6R,7R,9R)-6,9-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98512064
(3aR,6R,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 126687330
(1R,2R,3R,4S,7S,10S,11S,12R,13S,14R,15S,18R,21S,22S)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione
CID 124911582
5,5,11,11-tetramethyl-3,9-dioxatricyclo[6.3.0.02,6]undecane-4,10-dione
CID 170152284
(1R,2S,3S,4S,7S,10R,11S,12R,13S,14R,15S,18R,21R,22S)-10,21-dimethyl-8,19-dioxaoctacyclo[10.10.0.02,10.03,7.04,22.011,15.013,21.014,18]docosane-9,20-dione
CID 124911580
2,2-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-one
CID 59863847
2-methyl-4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
CID 126639747
methyl (3R,3aR,9aR)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 15442831
methyl (3S,3aS,9aS)-3-hydroxy-2-oxo-3a,4,5,6,7,8,9,9a-octahydrocycloocta[b]furan-3-carboxylate
CID 101008088
methyl (3S,3aS,4aR,5aS,6aS)-3-hydroxy-5,5,6a-trimethyl-2-oxo-4,4a,5a,6-tetrahydro-3aH-cyclopropa[f][1]benzofuran-3-carboxylate
CID 10912517
[(1S)-6-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylprop-2-enoate
CID 129013614
(1R,12R,14S)-6,10-dimethyl-3,11-dioxapentacyclo[8.4.1.01,7.04,14.07,12]pentadec-8-en-2-one
CID 134961874

Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 146254697) is 6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CC12C(=O)OC3CC(CC31)C2S.
What is the InChIKey of 6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is DJOYKPVDSZVCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-9-5-2-4(7(9)12)3-6(5)11-8(9)10/h4-7,12H,2-3H2,1H3.
What are the key properties of 6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 184.26 g/mol, XLogP of 1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-sulfanyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 146254697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).