carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene

C21H23ClO4S — CID 159620733

IUPACcarbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene
SMILESC=C(COc1ccc(Cl)cc1)CSc1ccc(OCCC)c(C)c1.O=C=O
InChIInChI=1S/C20H23ClO2S.CO2/c1-4-11-22-20-10-9-19(12-16(20)3)24-14-15(2)13-23-18-7-5-17(21)6-8-18;2-1-3/h5-10,12H,2,4,11,13-14H2,1,3H3;
InChIKeyMNVSHXZXQZPDME-UHFFFAOYSA-N
MW406.93 g/mol
LogP5.58
Rot. Bonds9

About carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene

carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene (PubChem CID 159620733) has the molecular formula C21H23ClO4S and a molecular weight of 406.93 g/mol. Its IUPAC name is carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene.

Molecular Properties

Compound Namecarbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene
PubChem CID159620733
Molecular FormulaC21H23ClO4S
Molecular Weight406.93 g/mol
Exact Mass406.10
IUPAC Namecarbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene
SMILESC=C(COc1ccc(Cl)cc1)CSc1ccc(OCCC)c(C)c1.O=C=O
InChIInChI=1S/C20H23ClO2S.CO2/c1-4-11-22-20-10-9-19(12-16(20)3)24-14-15(2)13-23-18-7-5-17(21)6-8-18;2-1-3/h5-10,12H,2,4,11,13-14H2,1,3H3;
InChIKeyMNVSHXZXQZPDME-UHFFFAOYSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.93
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene?
The IUPAC name of carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene (CID 159620733) is carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene.
What is the SMILES notation for carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene?
The canonical SMILES for carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene is C=C(COc1ccc(Cl)cc1)CSc1ccc(OCCC)c(C)c1.O=C=O.
What is the InChIKey of carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene?
The InChIKey is MNVSHXZXQZPDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO2S.CO2/c1-4-11-22-20-10-9-19(12-16(20)3)24-14-15(2)13-23-18-7-5-17(21)6-8-18;2-1-3/h5-10,12H,2,4,11,13-14H2,1,3H3;.
What are the key properties of carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene?
carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene has a molecular weight of 406.93 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene is sourced from PubChem (CID 159620733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).