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

C19H19ClO4S — CID 158010124

IUPACcarbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene
SMILESC=C(COc1ccc(Cl)cc1)CSc1ccc(OC)c(C)c1.O=C=O
InChIInChI=1S/C18H19ClO2S.CO2/c1-13(11-21-16-6-4-15(19)5-7-16)12-22-17-8-9-18(20-3)14(2)10-17;2-1-3/h4-10H,1,11-12H2,2-3H3;
InChIKeyFETYFCPIFSQRJZ-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.80
Rot. Bonds7

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

carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene (PubChem CID 158010124) has the molecular formula C19H19ClO4S and a molecular weight of 378.88 g/mol. Its IUPAC name is carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene.

Molecular Properties

Compound Namecarbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene
PubChem CID158010124
Molecular FormulaC19H19ClO4S
Molecular Weight378.88 g/mol
Exact Mass378.07
IUPAC Namecarbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene
SMILESC=C(COc1ccc(Cl)cc1)CSc1ccc(OC)c(C)c1.O=C=O
InChIInChI=1S/C18H19ClO2S.CO2/c1-13(11-21-16-6-4-15(19)5-7-16)12-22-17-8-9-18(20-3)14(2)10-17;2-1-3/h4-10H,1,11-12H2,2-3H3;
InChIKeyFETYFCPIFSQRJZ-UHFFFAOYSA-N
XLogP4.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene?
The IUPAC name of carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene (CID 158010124) is carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene.
What is the SMILES notation for carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene?
The canonical SMILES for carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene is C=C(COc1ccc(Cl)cc1)CSc1ccc(OC)c(C)c1.O=C=O.
What is the InChIKey of carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene?
The InChIKey is FETYFCPIFSQRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2S.CO2/c1-13(11-21-16-6-4-15(19)5-7-16)12-22-17-8-9-18(20-3)14(2)10-17;2-1-3/h4-10H,1,11-12H2,2-3H3;.
What are the key properties of carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene?
carbon dioxide;4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-1-methoxy-2-methylbenzene has a molecular weight of 378.88 g/mol, XLogP of 4.80, 7 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]-1-methoxy-2-methylbenzene is sourced from PubChem (CID 158010124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).