5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene

C20H29BrO2S — CID 20522860

IUPAC5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene
SMILESCCCOc1cc2c(cc1OCCC)C1CCCC1SC2CCBr
InChIInChI=1S/C20H29BrO2S/c1-3-10-22-17-12-15-14-6-5-7-19(14)24-20(8-9-21)16(15)13-18(17)23-11-4-2/h12-14,19-20H,3-11H2,1-2H3
InChIKeyFNFLYDYIDNWBPT-UHFFFAOYSA-N
MW413.42 g/mol
LogP6.47
Rot. Bonds8

About 5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene

5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene (PubChem CID 20522860) has the molecular formula C20H29BrO2S and a molecular weight of 413.42 g/mol. Its IUPAC name is 5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene.

Molecular Properties

Compound Name5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene
PubChem CID20522860
Molecular FormulaC20H29BrO2S
Molecular Weight413.42 g/mol
Exact Mass412.11
IUPAC Name5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene
SMILESCCCOc1cc2c(cc1OCCC)C1CCCC1SC2CCBr
InChIInChI=1S/C20H29BrO2S/c1-3-10-22-17-12-15-14-6-5-7-19(14)24-20(8-9-21)16(15)13-18(17)23-11-4-2/h12-14,19-20H,3-11H2,1-2H3
InChIKeyFNFLYDYIDNWBPT-UHFFFAOYSA-N
XLogP6.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.42
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene with MolForge

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Related Compounds

(1S)-4-methyl-6,7-dipropoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417778
5-bromo-7,8-dipropoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62736375
4-[bromo(cyclobutyl)methyl]-1,2-dipropoxybenzene
CID 63440289
2,3,6,7,10,11-hexapropoxytriphenylene
CID 15531608
7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 62943696
5-chloro-7-methyl-2,3-dipropoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63513543
1-(bromomethyl)-2-cyclopentyloxy-4-propoxybenzene
CID 43472484
2,3,6,7-tetrapropoxyanthracene
CID 102343273
2-(2-propoxyphenyl)cyclopentane-1-carboxylic acid
CID 104663378
2-(2-propoxyphenyl)-N-propylcyclopentan-1-amine
CID 104662479
N-(3,4-dipropoxyphenyl)cyclobutanecarboxamide
CID 78779732
1-chloro-2-(2-propoxyphenyl)cycloheptane
CID 104662441

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene?
The IUPAC name of 5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene (CID 20522860) is 5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene.
What is the SMILES notation for 5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene?
The canonical SMILES for 5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene is CCCOc1cc2c(cc1OCCC)C1CCCC1SC2CCBr.
What is the InChIKey of 5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene?
The InChIKey is FNFLYDYIDNWBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrO2S/c1-3-10-22-17-12-15-14-6-5-7-19(14)24-20(8-9-21)16(15)13-18(17)23-11-4-2/h12-14,19-20H,3-11H2,1-2H3.
What are the key properties of 5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene?
5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene has a molecular weight of 413.42 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-7,8-dipropoxy-1,2,3,3a,5,9b-hexahydrocyclopenta[c]isothiochromene is sourced from PubChem (CID 20522860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).