1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate

C31H46O4S — CID 102183320

IUPAC1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)COCCSC)cc2)cc1
InChIInChI=1S/C31H46O4S/c1-4-5-6-7-8-9-10-11-12-13-22-34-30-20-18-28(19-21-30)27-14-16-29(17-15-27)31(32)35-26(2)25-33-23-24-36-3/h14-21,26H,4-13,22-25H2,1-3H3
InChIKeyJDIQJEGYIONWSX-UHFFFAOYSA-N
MW514.77 g/mol
LogP8.58
Rot. Bonds20

About 1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate

1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate (PubChem CID 102183320) has the molecular formula C31H46O4S and a molecular weight of 514.77 g/mol. Its IUPAC name is 1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate.

Molecular Properties

Compound Name1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate
PubChem CID102183320
Molecular FormulaC31H46O4S
Molecular Weight514.77 g/mol
Exact Mass514.31
IUPAC Name1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)COCCSC)cc2)cc1
InChIInChI=1S/C31H46O4S/c1-4-5-6-7-8-9-10-11-12-13-22-34-30-20-18-28(19-21-30)27-14-16-29(17-15-27)31(32)35-26(2)25-33-23-24-36-3/h14-21,26H,4-13,22-25H2,1-3H3
InChIKeyJDIQJEGYIONWSX-UHFFFAOYSA-N
XLogP8.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.77
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102468847
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
[4-[4-[(2S)-1-[(2S)-2-[4-[4-(4-octoxybenzoyl)oxybenzoyl]oxybenzoyl]oxypropoxy]propan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-octoxybenzoate
CID 101210044
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
butan-2-yl 4-hexoxybenzoate
CID 82186259
1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate
CID 67861077
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
butan-2-yl 4-pentoxybenzoate
CID 82186273
1-pentoxypropan-2-yl 4-hydroxybenzoate
CID 14512064
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate?
The IUPAC name of 1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate (CID 102183320) is 1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate.
What is the SMILES notation for 1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate?
The canonical SMILES for 1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate is CCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)COCCSC)cc2)cc1.
What is the InChIKey of 1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate?
The InChIKey is JDIQJEGYIONWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4S/c1-4-5-6-7-8-9-10-11-12-13-22-34-30-20-18-28(19-21-30)27-14-16-29(17-15-27)31(32)35-26(2)25-33-23-24-36-3/h14-21,26H,4-13,22-25H2,1-3H3.
What are the key properties of 1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate?
1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate has a molecular weight of 514.77 g/mol, XLogP of 8.58, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethoxy)propan-2-yl 4-(4-dodecoxyphenyl)benzoate is sourced from PubChem (CID 102183320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).