S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate

C10H18O3S2 — CID 42635458

IUPACS-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate
SMILESCC(=O)SCCCOCCCSC(C)=O
InChIInChI=1S/C10H18O3S2/c1-9(11)14-7-3-5-13-6-4-8-15-10(2)12/h3-8H2,1-2H3
InChIKeyIUBSKFNCFZOLQW-UHFFFAOYSA-N
MW250.38 g/mol
LogP2.34
Rot. Bonds8

About S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate

S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate (PubChem CID 42635458) has the molecular formula C10H18O3S2 and a molecular weight of 250.38 g/mol. Its IUPAC name is S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate
PubChem CID42635458
Molecular FormulaC10H18O3S2
Molecular Weight250.38 g/mol
Exact Mass250.07
IUPAC NameS-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate
SMILESCC(=O)SCCCOCCCSC(C)=O
InChIInChI=1S/C10H18O3S2/c1-9(11)14-7-3-5-13-6-4-8-15-10(2)12/h3-8H2,1-2H3
InChIKeyIUBSKFNCFZOLQW-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate?
The IUPAC name of S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate (CID 42635458) is S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate.
What is the SMILES notation for S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate?
The canonical SMILES for S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate is CC(=O)SCCCOCCCSC(C)=O.
What is the InChIKey of S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate?
The InChIKey is IUBSKFNCFZOLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S2/c1-9(11)14-7-3-5-13-6-4-8-15-10(2)12/h3-8H2,1-2H3.
What are the key properties of S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate?
S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate has a molecular weight of 250.38 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-acetylsulfanylpropoxy)propyl] ethanethioate is sourced from PubChem (CID 42635458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).