4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one

C20H21ClO4S2 — CID 139763677

IUPAC4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one
SMILESC=CC(C)SC1=C(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)C(=O)C2CCC1C2
InChIInChI=1S/C20H21ClO4S2/c1-4-11(2)26-20-13-6-5-12(9-13)18(22)17(20)19(23)15-8-7-14(10-16(15)21)27(3,24)25/h4,7-8,10-13H,1,5-6,9H2,2-3H3
InChIKeyGMERZTDWUOLTIU-UHFFFAOYSA-N
MW424.97 g/mol
LogP4.49
Rot. Bonds6

About 4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one

4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one (PubChem CID 139763677) has the molecular formula C20H21ClO4S2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one
PubChem CID139763677
Molecular FormulaC20H21ClO4S2
Molecular Weight424.97 g/mol
Exact Mass424.06
IUPAC Name4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one
SMILESC=CC(C)SC1=C(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)C(=O)C2CCC1C2
InChIInChI=1S/C20H21ClO4S2/c1-4-11(2)26-20-13-6-5-12(9-13)18(22)17(20)19(23)15-8-7-14(10-16(15)21)27(3,24)25/h4,7-8,10-13H,1,5-6,9H2,2-3H3
InChIKeyGMERZTDWUOLTIU-UHFFFAOYSA-N
XLogP4.49
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of 4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one (CID 139763677) is 4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one is C=CC(C)SC1=C(C(=O)c2ccc(S(C)(=O)=O)cc2Cl)C(=O)C2CCC1C2.
What is the InChIKey of 4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is GMERZTDWUOLTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClO4S2/c1-4-11(2)26-20-13-6-5-12(9-13)18(22)17(20)19(23)15-8-7-14(10-16(15)21)27(3,24)25/h4,7-8,10-13H,1,5-6,9H2,2-3H3.
What are the key properties of 4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one?
4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 424.97 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-2-ylsulfanyl-3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 139763677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).