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

C20H23ClO2S — CID 58534107

IUPAC4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene
SMILESC=C(COc1ccc(Cl)cc1)CSc1ccc(OCCC)c(C)c1
InChIInChI=1S/C20H23ClO2S/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/h5-10,12H,2,4,11,13-14H2,1,3H3
InChIKeyPDLOGWTWJBQDCD-UHFFFAOYSA-N
MW362.92 g/mol
LogP6.16
Rot. Bonds9

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

4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene (PubChem CID 58534107) has the molecular formula C20H23ClO2S and a molecular weight of 362.92 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene.

Molecular Properties

Compound Name4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene
PubChem CID58534107
Molecular FormulaC20H23ClO2S
Molecular Weight362.92 g/mol
Exact Mass362.11
IUPAC Name4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene
SMILESC=C(COc1ccc(Cl)cc1)CSc1ccc(OCCC)c(C)c1
InChIInChI=1S/C20H23ClO2S/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/h5-10,12H,2,4,11,13-14H2,1,3H3
InChIKeyPDLOGWTWJBQDCD-UHFFFAOYSA-N
XLogP6.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.92
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[(4-Chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11211156
2-[4-[2-[(3,4-Dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11475460
1-(3-Chloro-5-fluorophenoxy)-4-(difluoromethylsulfonyl)-2-methylbenzene
CID 117942418
3-(4-Chlorophenoxy)-1-benzothiophene 1-oxide
CID 15959566
1-Chloro-4-[[4-(methylthio)phenoxy]methyl]benzene
CID 19797095
1-(3,3-Dichloroprop-2-enoxy)-4-(4-methoxyphenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 21466435
4-(4-Tert-butylsulfanylphenoxy)-1-chloro-2-(trifluoromethyl)benzene
CID 57541458
Ethyl 2-[4-[2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetate
CID 57882835
CID 58534102
CID 58534102
2-Chloro-4-ethoxy-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene
CID 58534104
CID 58534116
CID 58534116
CID 58534121
CID 58534121

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene?
The IUPAC name of 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene (CID 58534107) is 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene.
What is the SMILES notation for 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene?
The canonical SMILES for 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene is C=C(COc1ccc(Cl)cc1)CSc1ccc(OCCC)c(C)c1.
What is the InChIKey of 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene?
The InChIKey is PDLOGWTWJBQDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO2S/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/h5-10,12H,2,4,11,13-14H2,1,3H3.
What are the key properties of 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene?
4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene has a molecular weight of 362.92 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methyl-1-propoxybenzene is sourced from PubChem (CID 58534107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).