(1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one

C12H18OS — CID 102084882

IUPAC(1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one
SMILESC=C[C@@]1(C)C[C@H]2C(=O)CC(C)(C)S[C@H]21
InChIInChI=1S/C12H18OS/c1-5-12(4)6-8-9(13)7-11(2,3)14-10(8)12/h5,8,10H,1,6-7H2,2-4H3/t8-,10+,12-/m0/s1
InChIKeyLGPMKZVFLBFEAU-XRNSZHNASA-N
MW210.34 g/mol
LogP3.05
Rot. Bonds1

About (1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one

(1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one (PubChem CID 102084882) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is (1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one.

Molecular Properties

Compound Name(1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one
PubChem CID102084882
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name(1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one
SMILESC=C[C@@]1(C)C[C@H]2C(=O)CC(C)(C)S[C@H]21
InChIInChI=1S/C12H18OS/c1-5-12(4)6-8-9(13)7-11(2,3)14-10(8)12/h5,8,10H,1,6-7H2,2-4H3/t8-,10+,12-/m0/s1
InChIKeyLGPMKZVFLBFEAU-XRNSZHNASA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,6R,8R)-8-chloro-3,3-dimethyl-5-oxo-2-thiabicyclo[4.2.0]octane-8-carbonitrile
CID 102084873
2,5,5-trimethylthiolan-3-one
CID 58288946
4-ethenyl-2,2,4-trimethyl-5,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-one
CID 138755863
(1S,2S,3S,4S,6R,7R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 156676433
4-ethenyl-3,6-dihydroxy-2,2,4,7,14-pentamethyltricyclo[5.4.3.01,8]tetradecan-9-one
CID 123677066
2-ethenyl-2,4-dimethylcyclohexan-1-ol
CID 58534253
(1R,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3,6-dihydroxy-2,4,7,14-tetramethyltricyclo[5.4.3.01,8]tetradecane-9,13-dione
CID 177444012
cis-(2S,3S)-2,3-bis(ethenyl)-2-methylcyclopentan-1-one
CID 86338731
trans-(2R,3S)-2,3-bis(ethenyl)-2-methylcyclopentan-1-one
CID 86338732
1-(2,2-dimethylcyclopropyl)but-3-en-1-one
CID 107003815
6-ethenyl-4,4-dimethylcyclohex-2-en-1-one
CID 18320097
(3R,6S,7S)-6-ethenyl-2,2,6-trimethyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octan-4-one
CID 53309863

Frequently Asked Questions

What is the IUPAC name of (1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one?
The IUPAC name of (1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one (CID 102084882) is (1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one.
What is the SMILES notation for (1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one?
The canonical SMILES for (1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one is C=C[C@@]1(C)C[C@H]2C(=O)CC(C)(C)S[C@H]21.
What is the InChIKey of (1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one?
The InChIKey is LGPMKZVFLBFEAU-XRNSZHNASA-N. The full InChI is InChI=1S/C12H18OS/c1-5-12(4)6-8-9(13)7-11(2,3)14-10(8)12/h5,8,10H,1,6-7H2,2-4H3/t8-,10+,12-/m0/s1.
What are the key properties of (1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one?
(1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one has a molecular weight of 210.34 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,8R)-8-ethenyl-3,3,8-trimethyl-2-thiabicyclo[4.2.0]octan-5-one is sourced from PubChem (CID 102084882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).