1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene

C22H33ClO2S — CID 20522994

IUPAC1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene
SMILESCCCOc1cc2c(cc1OCCC)C1C(CCC1(C)CCCCl)SC2
InChIInChI=1S/C22H33ClO2S/c1-4-11-24-18-13-16-15-26-20-7-9-22(3,8-6-10-23)21(20)17(16)14-19(18)25-12-5-2/h13-14,20-21H,4-12,15H2,1-3H3
InChIKeyKITSNYFDWSOJTF-UHFFFAOYSA-N
MW397.02 g/mol
LogP6.78
Rot. Bonds9

About 1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene

1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene (PubChem CID 20522994) has the molecular formula C22H33ClO2S and a molecular weight of 397.02 g/mol. Its IUPAC name is 1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene.

Molecular Properties

Compound Name1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene
PubChem CID20522994
Molecular FormulaC22H33ClO2S
Molecular Weight397.02 g/mol
Exact Mass396.19
IUPAC Name1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene
SMILESCCCOc1cc2c(cc1OCCC)C1C(CCC1(C)CCCCl)SC2
InChIInChI=1S/C22H33ClO2S/c1-4-11-24-18-13-16-15-26-20-7-9-22(3,8-6-10-23)21(20)17(16)14-19(18)25-12-5-2/h13-14,20-21H,4-12,15H2,1-3H3
InChIKeyKITSNYFDWSOJTF-UHFFFAOYSA-N
XLogP6.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.02
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene?
The IUPAC name of 1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene (CID 20522994) is 1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene.
What is the SMILES notation for 1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene?
The canonical SMILES for 1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene is CCCOc1cc2c(cc1OCCC)C1C(CCC1(C)CCCCl)SC2.
What is the InChIKey of 1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene?
The InChIKey is KITSNYFDWSOJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClO2S/c1-4-11-24-18-13-16-15-26-20-7-9-22(3,8-6-10-23)21(20)17(16)14-19(18)25-12-5-2/h13-14,20-21H,4-12,15H2,1-3H3.
What are the key properties of 1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene?
1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene has a molecular weight of 397.02 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-1-methyl-7,8-dipropoxy-3,3a,5,9b-tetrahydro-2H-cyclopenta[c]isothiochromene is sourced from PubChem (CID 20522994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).