3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene

C22H23ClO3S — CID 21487829

IUPAC3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene
SMILESC=COCCC1(CCOC=C)c2ccc(Cl)cc2Sc2c(OC)cccc21
InChIInChI=1S/C22H23ClO3S/c1-4-25-13-11-22(12-14-26-5-2)17-10-9-16(23)15-20(17)27-21-18(22)7-6-8-19(21)24-3/h4-10,15H,1-2,11-14H2,3H3
InChIKeyJBQXEYMKQKZVRB-UHFFFAOYSA-N
MW402.94 g/mol
LogP6.20
Rot. Bonds9

About 3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene

3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene (PubChem CID 21487829) has the molecular formula C22H23ClO3S and a molecular weight of 402.94 g/mol. Its IUPAC name is 3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene.

Molecular Properties

Compound Name3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene
PubChem CID21487829
Molecular FormulaC22H23ClO3S
Molecular Weight402.94 g/mol
Exact Mass402.11
IUPAC Name3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene
SMILESC=COCCC1(CCOC=C)c2ccc(Cl)cc2Sc2c(OC)cccc21
InChIInChI=1S/C22H23ClO3S/c1-4-25-13-11-22(12-14-26-5-2)17-10-9-16(23)15-20(17)27-21-18(22)7-6-8-19(21)24-3/h4-10,15H,1-2,11-14H2,3H3
InChIKeyJBQXEYMKQKZVRB-UHFFFAOYSA-N
XLogP6.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.94
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene?
The IUPAC name of 3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene (CID 21487829) is 3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene.
What is the SMILES notation for 3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene?
The canonical SMILES for 3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene is C=COCCC1(CCOC=C)c2ccc(Cl)cc2Sc2c(OC)cccc21.
What is the InChIKey of 3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene?
The InChIKey is JBQXEYMKQKZVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClO3S/c1-4-25-13-11-22(12-14-26-5-2)17-10-9-16(23)15-20(17)27-21-18(22)7-6-8-19(21)24-3/h4-10,15H,1-2,11-14H2,3H3.
What are the key properties of 3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene?
3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene has a molecular weight of 402.94 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-9,9-bis(2-ethenoxyethyl)-5-methoxythioxanthene is sourced from PubChem (CID 21487829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).