4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione

C10H18O3S2 — CID 139384535

IUPAC4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione
SMILESCCOC(CCC1COC(=S)S1)OCC
InChIInChI=1S/C10H18O3S2/c1-3-11-9(12-4-2)6-5-8-7-13-10(14)15-8/h8-9H,3-7H2,1-2H3
InChIKeyUPDHDDZLIXJMOL-UHFFFAOYSA-N
MW250.38 g/mol
LogP2.58
Rot. Bonds7

About 4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione

4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione (PubChem CID 139384535) has the molecular formula C10H18O3S2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione.

Molecular Properties

Compound Name4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione
PubChem CID139384535
Molecular FormulaC10H18O3S2
Molecular Weight250.38 g/mol
Exact Mass250.07
IUPAC Name4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione
SMILESCCOC(CCC1COC(=S)S1)OCC
InChIInChI=1S/C10H18O3S2/c1-3-11-9(12-4-2)6-5-8-7-13-10(14)15-8/h8-9H,3-7H2,1-2H3
InChIKeyUPDHDDZLIXJMOL-UHFFFAOYSA-N
XLogP2.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione?
The IUPAC name of 4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione (CID 139384535) is 4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione.
What is the SMILES notation for 4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione?
The canonical SMILES for 4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione is CCOC(CCC1COC(=S)S1)OCC.
What is the InChIKey of 4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione?
The InChIKey is UPDHDDZLIXJMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S2/c1-3-11-9(12-4-2)6-5-8-7-13-10(14)15-8/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione?
4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione has a molecular weight of 250.38 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-diethoxypropyl)-1,3-oxathiolane-2-thione is sourced from PubChem (CID 139384535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).