S-phenyl 2-(1-ethoxypropoxy)ethanethioate

C13H18O3S — CID 134889728

IUPACS-phenyl 2-(1-ethoxypropoxy)ethanethioate
SMILESCCOC(CC)OCC(=O)Sc1ccccc1
InChIInChI=1S/C13H18O3S/c1-3-13(15-4-2)16-10-12(14)17-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3
InChIKeyAXCIICZZQAJOQF-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.09
Rot. Bonds7

About S-phenyl 2-(1-ethoxypropoxy)ethanethioate

S-phenyl 2-(1-ethoxypropoxy)ethanethioate (PubChem CID 134889728) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is S-phenyl 2-(1-ethoxypropoxy)ethanethioate.

Molecular Properties

Compound NameS-phenyl 2-(1-ethoxypropoxy)ethanethioate
PubChem CID134889728
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC NameS-phenyl 2-(1-ethoxypropoxy)ethanethioate
SMILESCCOC(CC)OCC(=O)Sc1ccccc1
InChIInChI=1S/C13H18O3S/c1-3-13(15-4-2)16-10-12(14)17-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3
InChIKeyAXCIICZZQAJOQF-UHFFFAOYSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[(2,2-Diethoxyethyl)thio]-4-fluorobenzene
CID 12475295
[(3,3-Diethoxypropyl)sulfanyl]benzene
CID 3746341
[(2,2-Diethoxyethyl)sulfanyl]benzene
CID 12463580
1-Phenylthio-1-acetoxy-2-propanone
CID 538985
1-Ethoxy-1-phenylthio-2-propanone
CID 12622843
2-Ethoxy-2-(phenylthio)propanal
CID 13552702
Vxrawfhajvobkr-uhfffaoysa-
CID 15254405
[(2,2-Dimethoxyethyl)thio]benzene
CID 10584119
4-[(2,2-Diethoxyethyl)sulfanyl]-1,2-difluorobenzene
CID 55248980
(2,2-Diethoxyethyl)(2-fluorophenyl)sulfane
CID 63630437
1-[(2,2-Diethoxyethyl)thio]-3-fluorobenzene
CID 69836577
CID 170623639
CID 170623639

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-(1-ethoxypropoxy)ethanethioate?
The IUPAC name of S-phenyl 2-(1-ethoxypropoxy)ethanethioate (CID 134889728) is S-phenyl 2-(1-ethoxypropoxy)ethanethioate.
What is the SMILES notation for S-phenyl 2-(1-ethoxypropoxy)ethanethioate?
The canonical SMILES for S-phenyl 2-(1-ethoxypropoxy)ethanethioate is CCOC(CC)OCC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-(1-ethoxypropoxy)ethanethioate?
The InChIKey is AXCIICZZQAJOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-13(15-4-2)16-10-12(14)17-11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3.
What are the key properties of S-phenyl 2-(1-ethoxypropoxy)ethanethioate?
S-phenyl 2-(1-ethoxypropoxy)ethanethioate has a molecular weight of 254.35 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-(1-ethoxypropoxy)ethanethioate is sourced from PubChem (CID 134889728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).