(2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C13H18OS — CID 142809064

IUPAC(2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCS(C)(C)C1=C[C@@H]2C3C=CC(C3)[C@@H]2C1=O
InChIInChI=1S/C13H18OS/c1-15(2,3)11-7-10-8-4-5-9(6-8)12(10)13(11)14/h4-5,7-10,12H,6H2,1-3H3/t8?,9?,10-,12+/m1/s1
InChIKeyIILHTXKFMMFRDT-PTFDWCFRSA-N
MW222.35 g/mol
LogP2.59
Rot. Bonds1

About (2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one

(2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 142809064) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is (2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name(2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID142809064
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name(2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCS(C)(C)C1=C[C@@H]2C3C=CC(C3)[C@@H]2C1=O
InChIInChI=1S/C13H18OS/c1-15(2,3)11-7-10-8-4-5-9(6-8)12(10)13(11)14/h4-5,7-10,12H,6H2,1-3H3/t8?,9?,10-,12+/m1/s1
InChIKeyIILHTXKFMMFRDT-PTFDWCFRSA-N
XLogP2.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 142809060
4-iodotricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475454
4-[2-(5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 144879679
(1R,2S,6S,7S)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 10965057
(1S,2R,6R,7R)-4-(hydroxymethyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 11332791
4-[2-(9-oxo-8-tricyclo[4.3.0.02,5]nona-3,7-dienyl)ethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 163616256
ethane;4-(5-methylcyclopenta-1,3-dien-1-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475499
4-(1-methyl-1λ5-ioda-3-oxacyclobuta-1,4-dien-2-yl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 166475440
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
amino-[(Z)-2-amino-2-[(2S,6S)-5-oxo-4-tricyclo[5.2.1.02,6]deca-3,8-dienyl]ethenyl]azanide;rutherfordium
CID 166475480
4-cyclohexa-1,3-dien-5-yn-1-yltricyclo[5.2.1.02,6]deca-4,8-dien-3-one;fluoromethane
CID 166475494

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of (2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 142809064) is (2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for (2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for (2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CS(C)(C)C1=C[C@@H]2C3C=CC(C3)[C@@H]2C1=O.
What is the InChIKey of (2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is IILHTXKFMMFRDT-PTFDWCFRSA-N. The full InChI is InChI=1S/C13H18OS/c1-15(2,3)11-7-10-8-4-5-9(6-8)12(10)13(11)14/h4-5,7-10,12H,6H2,1-3H3/t8?,9?,10-,12+/m1/s1.
What are the key properties of (2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
(2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 222.35 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-(trimethyl-λ4-sulfanyl)tricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 142809064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).