S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate

C33H40O4S — CID 142034748

IUPACS-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCCCc1cccc(C(SC(C)=O)C(=O)C(C)C)c1
InChIInChI=1S/C33H40O4S/c1-5-13-27-23-30(37-29-17-9-6-10-18-29)19-20-31(27)36-21-11-7-8-14-26-15-12-16-28(22-26)33(38-25(4)34)32(35)24(2)3/h6,9-10,12,15-20,22-24,33H,5,7-8,11,13-14,21H2,1-4H3
InChIKeyNGGXALJHBUYMAJ-UHFFFAOYSA-N
MW532.75 g/mol
LogP8.77
Rot. Bonds15

About S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate

S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate (PubChem CID 142034748) has the molecular formula C33H40O4S and a molecular weight of 532.75 g/mol. Its IUPAC name is S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate.

Molecular Properties

Compound NameS-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate
PubChem CID142034748
Molecular FormulaC33H40O4S
Molecular Weight532.75 g/mol
Exact Mass532.26
IUPAC NameS-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate
SMILESCCCc1cc(Oc2ccccc2)ccc1OCCCCCc1cccc(C(SC(C)=O)C(=O)C(C)C)c1
InChIInChI=1S/C33H40O4S/c1-5-13-27-23-30(37-29-17-9-6-10-18-29)19-20-31(27)36-21-11-7-8-14-26-15-12-16-28(22-26)33(38-25(4)34)32(35)24(2)3/h6,9-10,12,15-20,22-24,33H,5,7-8,11,13-14,21H2,1-4H3
InChIKeyNGGXALJHBUYMAJ-UHFFFAOYSA-N
XLogP8.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.75
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459050
methyl 2-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22459062
ethyl 2-hydroxy-2-[4-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 22458966
methyl 2-[3-[4-[4-(4-methoxyphenoxy)-2-propylphenoxy]butoxy]phenyl]acetate
CID 22458910
5-[3-[5-[4-(4-methoxyphenoxy)-2-propylphenoxy]pentyl]phenyl]-1,3-thiazolidine-2,4-dione
CID 22458901
methyl 3-(5-phenoxy-2-propoxyphenyl)propanoate
CID 82552125
benzyl (5R)-2,4-dioxo-5-[3-[3-(4-phenoxy-2-propylphenoxy)propoxy]phenyl]-1,3-thiazolidine-5-carboxylate
CID 134465280
2-[[4-[2-(4-phenoxy-2-propylphenoxy)ethyl]phenyl]sulfonylamino]benzoic acid
CID 59263291
3,4-bis[4-(3-phenoxyphenyl)butoxy]phthalic acid
CID 139784058
2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid
CID 18443271
(2R)-1-[4-[2-(4-phenoxy-2-propylphenoxy)ethylsulfanyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 10218262
2-[2-[2-[4-(4-phenylmethoxyphenoxy)-2-propylphenoxy]ethyl]-1H-indol-5-yl]acetic acid
CID 15485750

Frequently Asked Questions

What is the IUPAC name of S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate?
The IUPAC name of S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate (CID 142034748) is S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate.
What is the SMILES notation for S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate?
The canonical SMILES for S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate is CCCc1cc(Oc2ccccc2)ccc1OCCCCCc1cccc(C(SC(C)=O)C(=O)C(C)C)c1.
What is the InChIKey of S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate?
The InChIKey is NGGXALJHBUYMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O4S/c1-5-13-27-23-30(37-29-17-9-6-10-18-29)19-20-31(27)36-21-11-7-8-14-26-15-12-16-28(22-26)33(38-25(4)34)32(35)24(2)3/h6,9-10,12,15-20,22-24,33H,5,7-8,11,13-14,21H2,1-4H3.
What are the key properties of S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate?
S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate has a molecular weight of 532.75 g/mol, XLogP of 8.77, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-methyl-2-oxo-1-[3-[5-(4-phenoxy-2-propylphenoxy)pentyl]phenyl]butyl] ethanethioate is sourced from PubChem (CID 142034748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).