(2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate

C18H23NO3S — CID 10925653

IUPAC(2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate
SMILESO=C(On1ccccc1=S)C1CCCC[C@H]2CCC[C@@H](C1)C2=O
InChIInChI=1S/C18H23NO3S/c20-17-13-6-1-2-7-15(12-14(17)9-5-8-13)18(21)22-19-11-4-3-10-16(19)23/h3-4,10-11,13-15H,1-2,5-9,12H2/t13-,14-,15?/m0/s1
InChIKeyPWEWOALZZKPFEY-ZYOSVBKOSA-N
MW333.45 g/mol
LogP3.74
Rot. Bonds2

About (2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate

(2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate (PubChem CID 10925653) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate.

Molecular Properties

Compound Name(2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate
PubChem CID10925653
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate
SMILESO=C(On1ccccc1=S)C1CCCC[C@H]2CCC[C@@H](C1)C2=O
InChIInChI=1S/C18H23NO3S/c20-17-13-6-1-2-7-15(12-14(17)9-5-8-13)18(21)22-19-11-4-3-10-16(19)23/h3-4,10-11,13-15H,1-2,5-9,12H2/t13-,14-,15?/m0/s1
InChIKeyPWEWOALZZKPFEY-ZYOSVBKOSA-N
XLogP3.74
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)pyrrol-1-yl] cyclohexanecarboxylate
CID 175100619
[3-[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)oxymethyl]phenyl]methyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42971408
9-oxo-N-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 2997747
(2-sulfanylidene-1-pyridinyl) 3,3-dimethylbutanoate
CID 71321556
(2-sulfanylidene-1-pyridinyl) 2-(1-bicyclo[3.1.0]hexanyl)acetate
CID 24807330
(1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylic acid
CID 826294
(1S,5S)-9-oxo-N-(4-phenylphenyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 50985806
(2,3-dichlorophenyl) (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50985733
(1R,5R)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[3.3.1]nonan-9-one
CID 50985760
[2-(N-cyclohexylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187028
(2-sulfanylidene-1-pyridinyl) 2-[(3aR,7aS)-3-methylidene-5,6,7,7a-tetrahydro-4H-inden-3a-yl]acetate
CID 10968634
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98157277

Frequently Asked Questions

What is the IUPAC name of (2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate?
The IUPAC name of (2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate (CID 10925653) is (2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate.
What is the SMILES notation for (2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate?
The canonical SMILES for (2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate is O=C(On1ccccc1=S)C1CCCC[C@H]2CCC[C@@H](C1)C2=O.
What is the InChIKey of (2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate?
The InChIKey is PWEWOALZZKPFEY-ZYOSVBKOSA-N. The full InChI is InChI=1S/C18H23NO3S/c20-17-13-6-1-2-7-15(12-14(17)9-5-8-13)18(21)22-19-11-4-3-10-16(19)23/h3-4,10-11,13-15H,1-2,5-9,12H2/t13-,14-,15?/m0/s1.
What are the key properties of (2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate?
(2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-1-pyridinyl) (1S,8S)-12-oxobicyclo[6.3.1]dodecane-3-carboxylate is sourced from PubChem (CID 10925653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).