S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate

C15H22O4S — CID 170823192

IUPACS-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H22O4S/c1-10(2)8-19-13-6-4-12(5-7-13)15(18)14(17)9-20-11(3)16/h4-7,10,14-15,17-18H,8-9H2,1-3H3
InChIKeyDEJMRZLZXGQXDX-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.40
Rot. Bonds7

About S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate

S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate (PubChem CID 170823192) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate
PubChem CID170823192
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC NameS-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C15H22O4S/c1-10(2)8-19-13-6-4-12(5-7-13)15(18)14(17)9-20-11(3)16/h4-7,10,14-15,17-18H,8-9H2,1-3H3
InChIKeyDEJMRZLZXGQXDX-UHFFFAOYSA-N
XLogP2.40
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-ethoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821885
S-[3-[4-(4-aminophenoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822954
S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822292
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propanoic acid
CID 170825217
2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetic acid
CID 170822237
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
ethyl 2-[4-(3-acetylsulfanyl-1,2-dihydroxypropyl)phenyl]acetate
CID 170822795
4-(2-methylpropoxy)aniline;oxalic acid
CID 70702357
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate (CID 170823192) is S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate?
The InChIKey is DEJMRZLZXGQXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-10(2)8-19-13-6-4-12(5-7-13)15(18)14(17)9-20-11(3)16/h4-7,10,14-15,17-18H,8-9H2,1-3H3.
What are the key properties of S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate?
S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate has a molecular weight of 298.40 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-[4-(2-methylpropoxy)phenyl]propyl] ethanethioate is sourced from PubChem (CID 170823192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).