1,1-dimethoxypropane-2-thione

C5H10O2S — CID 87220026

IUPAC1,1-dimethoxypropane-2-thione
SMILESCOC(OC)C(C)=S
InChIInChI=1S/C5H10O2S/c1-4(8)5(6-2)7-3/h5H,1-3H3
InChIKeyGSHHRNNNKFYFGJ-UHFFFAOYSA-N
MW134.20 g/mol
LogP1.00
Rot. Bonds3

About 1,1-dimethoxypropane-2-thione

1,1-dimethoxypropane-2-thione (PubChem CID 87220026) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is 1,1-dimethoxypropane-2-thione.

Molecular Properties

Compound Name1,1-dimethoxypropane-2-thione
PubChem CID87220026
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC Name1,1-dimethoxypropane-2-thione
SMILESCOC(OC)C(C)=S
InChIInChI=1S/C5H10O2S/c1-4(8)5(6-2)7-3/h5H,1-3H3
InChIKeyGSHHRNNNKFYFGJ-UHFFFAOYSA-N
XLogP1.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'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 1,1-dimethoxypropane-2-thione?
The IUPAC name of 1,1-dimethoxypropane-2-thione (CID 87220026) is 1,1-dimethoxypropane-2-thione.
What is the SMILES notation for 1,1-dimethoxypropane-2-thione?
The canonical SMILES for 1,1-dimethoxypropane-2-thione is COC(OC)C(C)=S.
What is the InChIKey of 1,1-dimethoxypropane-2-thione?
The InChIKey is GSHHRNNNKFYFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-4(8)5(6-2)7-3/h5H,1-3H3.
What are the key properties of 1,1-dimethoxypropane-2-thione?
1,1-dimethoxypropane-2-thione has a molecular weight of 134.20 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxypropane-2-thione is sourced from PubChem (CID 87220026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).