(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one

C21H23ClO4S2 — CID 11015657

IUPAC(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one
SMILESC=C(C)CCSC1=C(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C21H23ClO4S2/c1-12(2)8-9-27-21-14-5-4-13(10-14)19(23)18(21)20(24)16-7-6-15(11-17(16)22)28(3,25)26/h6-7,11,13-14H,1,4-5,8-10H2,2-3H3/t13-,14+/m0/s1
InChIKeyQSNZIGGXGTVQEJ-UONOGXRCSA-N
MW439.00 g/mol
LogP4.88
Rot. Bonds7

About (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one

(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one (PubChem CID 11015657) has the molecular formula C21H23ClO4S2 and a molecular weight of 439.00 g/mol. Its IUPAC name is (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one
PubChem CID11015657
Molecular FormulaC21H23ClO4S2
Molecular Weight439.00 g/mol
Exact Mass438.07
IUPAC Name(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one
SMILESC=C(C)CCSC1=C(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C21H23ClO4S2/c1-12(2)8-9-27-21-14-5-4-13(10-14)19(23)18(21)20(24)16-7-6-15(11-17(16)22)28(3,25)26/h6-7,11,13-14H,1,4-5,8-10H2,2-3H3/t13-,14+/m0/s1
InChIKeyQSNZIGGXGTVQEJ-UONOGXRCSA-N
XLogP4.88
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.00
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one
CID 139763677
3-(2-chloro-4-methylsulfonylbenzoyl)-4-thiophen-2-ylbicyclo[3.2.1]oct-3-en-2-one
CID 175842375
2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide;3-(2-chloro-4-methylsulfonylbenzoyl)-4-phenylsulfanylbicyclo[3.2.1]oct-3-en-2-one
CID 121485175
(2-chloro-4-methylsulfonylphenyl)-(2-methylphenyl)methanone
CID 174297294
2-(2-chloro-4-methylsulfonylbenzoyl)-5-hydroxycyclohexane-1,3-dione
CID 169451395
[5-methyl-3-(4-methylsulfonyl-2-nitrobenzoyl)-4-oxo-2-bicyclo[4.1.0]hept-2-enyl] thiocyanate
CID 139663267
2-fluoro-4-methylsulfonyl-1-prop-1-en-2-ylbenzene
CID 58114334
(2-chloro-4-methylsulfonylphenyl)-(2-hydroxy-3,4-dimethoxyphenyl)methanone
CID 57016786
2-chloro-4-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 107090333
1-(2-chloro-5-methylsulfonylphenyl)propan-2-one
CID 117369319
(5-cyclopropyl-1,2-oxazol-4-yl)-(2-fluoro-4-methylsulfonylphenyl)methanone
CID 54030727
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[5-(2-chloro-4-methylsulfonylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propyl]piperidine-4-carboxamide
CID 91376322

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one (CID 11015657) is (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one is C=C(C)CCSC1=C(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)C(=O)[C@H]2CC[C@@H]1C2.
What is the InChIKey of (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is QSNZIGGXGTVQEJ-UONOGXRCSA-N. The full InChI is InChI=1S/C21H23ClO4S2/c1-12(2)8-9-27-21-14-5-4-13(10-14)19(23)18(21)20(24)16-7-6-15(11-17(16)22)28(3,25)26/h6-7,11,13-14H,1,4-5,8-10H2,2-3H3/t13-,14+/m0/s1.
What are the key properties of (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one?
(1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 439.00 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-chloro-4-methylsulfonylbenzoyl)-4-(3-methylbut-3-enylsulfanyl)bicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 11015657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).