O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate

C21H26O3S2 — CID 10000485

IUPACO-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate
SMILESCCOC(=S)Sc1cc(C)c(Oc2ccc(OC)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C21H26O3S2/c1-7-23-21(25)26-17-10-14(4)20(15(5)11-17)24-16-8-9-19(22-6)18(12-16)13(2)3/h8-13H,7H2,1-6H3
InChIKeyIYTNYDABUXRHKE-UHFFFAOYSA-N
MW390.57 g/mol
LogP6.64
Rot. Bonds6

About O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate

O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate (PubChem CID 10000485) has the molecular formula C21H26O3S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate
PubChem CID10000485
Molecular FormulaC21H26O3S2
Molecular Weight390.57 g/mol
Exact Mass390.13
IUPAC NameO-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate
SMILESCCOC(=S)Sc1cc(C)c(Oc2ccc(OC)c(C(C)C)c2)c(C)c1
InChIInChI=1S/C21H26O3S2/c1-7-23-21(25)26-17-10-14(4)20(15(5)11-17)24-16-8-9-19(22-6)18(12-16)13(2)3/h8-13H,7H2,1-6H3
InChIKeyIYTNYDABUXRHKE-UHFFFAOYSA-N
XLogP6.64
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate with MolForge

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Related Compounds

4-(4-methoxy-3-propan-2-ylphenoxy)-N,3,5-trimethylaniline
CID 11779514
diethyl 4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylbenzene-1,2-dicarboxylate
CID 86626562
2-amino-N-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]acetamide
CID 142030863
tert-butyl N-[2-[4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylanilino]-2-oxoethyl]carbamate
CID 142030848
4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenol
CID 25150421
O-ethyl (2-ethyl-4-methoxyphenyl)sulfanylmethanethioate
CID 130474380
[4-(4-methoxy-3-propan-2-ylphenoxy)-5,6-dimethyl-1H-indol-2-yl]phosphonic acid
CID 66642905
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
ethyl 2-[[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]diazenyl]propanoate
CID 90938223
4-(2,6-dimethylphenoxy)-2-propan-2-ylphenol
CID 90980737
4-[4-[dibromo(iodo)methyl]phenoxy]-1-methoxy-2-propan-2-ylbenzene
CID 154289347
4-methoxy-1-(4-methylphenyl)sulfanyloxy-2-propan-2-ylbenzene
CID 145463563

Frequently Asked Questions

What is the IUPAC name of O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate (CID 10000485) is O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate is CCOC(=S)Sc1cc(C)c(Oc2ccc(OC)c(C(C)C)c2)c(C)c1.
What is the InChIKey of O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate?
The InChIKey is IYTNYDABUXRHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S2/c1-7-23-21(25)26-17-10-14(4)20(15(5)11-17)24-16-8-9-19(22-6)18(12-16)13(2)3/h8-13H,7H2,1-6H3.
What are the key properties of O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate?
O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate has a molecular weight of 390.57 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [4-(4-methoxy-3-propan-2-ylphenoxy)-3,5-dimethylphenyl]sulfanylmethanethioate is sourced from PubChem (CID 10000485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).