S-[3-(hydroxymethoxy)propyl] propanethioate

C7H14O3S — CID 118964776

IUPACS-[3-(hydroxymethoxy)propyl] propanethioate
SMILESCCC(=O)SCCCOCO
InChIInChI=1S/C7H14O3S/c1-2-7(9)11-5-3-4-10-6-8/h8H,2-6H2,1H3
InChIKeyONSXVUUHWVQQDN-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.01
Rot. Bonds6

About S-[3-(hydroxymethoxy)propyl] propanethioate

S-[3-(hydroxymethoxy)propyl] propanethioate (PubChem CID 118964776) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is S-[3-(hydroxymethoxy)propyl] propanethioate.

Molecular Properties

Compound NameS-[3-(hydroxymethoxy)propyl] propanethioate
PubChem CID118964776
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC NameS-[3-(hydroxymethoxy)propyl] propanethioate
SMILESCCC(=O)SCCCOCO
InChIInChI=1S/C7H14O3S/c1-2-7(9)11-5-3-4-10-6-8/h8H,2-6H2,1H3
InChIKeyONSXVUUHWVQQDN-UHFFFAOYSA-N
XLogP1.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[2-(3-acetylsulfanylpropoxy)ethoxy]propyl] ethanethioate
CID 59345691
butoxymethanol;ethane
CID 145241108
butoxymethanol;hafnium
CID 175007375
butoxymethanol;titanium
CID 150795617
S-(2-ethoxyethyl) 2-hydroxyethanethioate
CID 57098905
S-[2-[methoxy(2-propanoylsulfanylethoxy)phosphoryl]oxyethyl] propanethioate
CID 140806678
2-butoxyethoxymethanol
CID 3019577
trimethyl(2-propanoylsulfanylethyl)azanium chloride
CID 3018012
9-(hydroxymethoxy)nonan-2-one
CID 171562629
S-[3-[3-(3-acetylsulfanylpropoxy)-2-[3-[3-(3-acetylsulfanylpropoxy)-2,2-bis(3-acetylsulfanylpropoxymethyl)propoxy]propoxymethyl]-2-(3-acetylsulfanylpropoxymethyl)propoxy]propyl] ethanethioate
CID 167662693
S-[3-(2-methyl-5-oxohexan-3-yl)sulfanylpropyl] propanethioate
CID 138453686
2-methoxyethoxymethanol
CID 18720532

Frequently Asked Questions

What is the IUPAC name of S-[3-(hydroxymethoxy)propyl] propanethioate?
The IUPAC name of S-[3-(hydroxymethoxy)propyl] propanethioate (CID 118964776) is S-[3-(hydroxymethoxy)propyl] propanethioate.
What is the SMILES notation for S-[3-(hydroxymethoxy)propyl] propanethioate?
The canonical SMILES for S-[3-(hydroxymethoxy)propyl] propanethioate is CCC(=O)SCCCOCO.
What is the InChIKey of S-[3-(hydroxymethoxy)propyl] propanethioate?
The InChIKey is ONSXVUUHWVQQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-2-7(9)11-5-3-4-10-6-8/h8H,2-6H2,1H3.
What are the key properties of S-[3-(hydroxymethoxy)propyl] propanethioate?
S-[3-(hydroxymethoxy)propyl] propanethioate has a molecular weight of 178.25 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(hydroxymethoxy)propyl] propanethioate is sourced from PubChem (CID 118964776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).