2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone

C15H17BrOS — CID 71155154

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)C1CC2CCCSC2C1
InChIInChI=1S/C15H17BrOS/c16-13-5-3-10(4-6-13)15(17)12-8-11-2-1-7-18-14(11)9-12/h3-6,11-12,14H,1-2,7-9H2
InChIKeyDKTXDLVPWIIMRN-UHFFFAOYSA-N
MW325.27 g/mol
LogP4.55
Rot. Bonds2

About 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone (PubChem CID 71155154) has the molecular formula C15H17BrOS and a molecular weight of 325.27 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone
PubChem CID71155154
Molecular FormulaC15H17BrOS
Molecular Weight325.27 g/mol
Exact Mass324.02
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)C1CC2CCCSC2C1
InChIInChI=1S/C15H17BrOS/c16-13-5-3-10(4-6-13)15(17)12-8-11-2-1-7-18-14(11)9-12/h3-6,11-12,14H,1-2,7-9H2
InChIKeyDKTXDLVPWIIMRN-UHFFFAOYSA-N
XLogP4.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromophenyl)-cycloheptylmethanone
CID 63492666
(4-bromophenyl)-(thian-2-yl)methanone
CID 80596285
(4-bromocyclohexyl)-(4-bromophenyl)methanone
CID 58764697
(4-bromophenyl)-(1-methylpyrrolidin-3-yl)methanone
CID 68951075
(4-bromophenyl)-[4-(methylamino)cyclohexyl]methanone
CID 116917587
[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 126576809
(4-cyclobutylphenyl)-(thiolan-2-yl)methanone
CID 116505684
(4-bromophenyl)-[(2S)-pyrrolidin-2-yl]methanone
CID 42076627
(2,5-dibromophenyl)-(thiolan-2-yl)methanone
CID 114373340
9-azabicyclo[3.3.1]nonan-3-yl-(4-ethylphenyl)methanone
CID 171944685
(4-bromophenyl)-(4-cyclohexylphenyl)methanone
CID 43338426
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(4-bromophenyl)ethanone
CID 43228898

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone (CID 71155154) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)C1CC2CCCSC2C1.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone?
The InChIKey is DKTXDLVPWIIMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrOS/c16-13-5-3-10(4-6-13)15(17)12-8-11-2-1-7-18-14(11)9-12/h3-6,11-12,14H,1-2,7-9H2.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone has a molecular weight of 325.27 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]thiopyran-6-yl-(4-bromophenyl)methanone is sourced from PubChem (CID 71155154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).