O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate

C8H14O3S2 — CID 139444786

IUPACO-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate
SMILESCOC(SC(=S)OC(C)C)C(C)=O
InChIInChI=1S/C8H14O3S2/c1-5(2)11-8(12)13-7(10-4)6(3)9/h5,7H,1-4H3
InChIKeyZBHMCAWWPSAKLS-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.99
Rot. Bonds4

About O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate

O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate (PubChem CID 139444786) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate
PubChem CID139444786
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC NameO-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate
SMILESCOC(SC(=S)OC(C)C)C(C)=O
InChIInChI=1S/C8H14O3S2/c1-5(2)11-8(12)13-7(10-4)6(3)9/h5,7H,1-4H3
InChIKeyZBHMCAWWPSAKLS-UHFFFAOYSA-N
XLogP1.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.99
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 O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate?
The IUPAC name of O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate (CID 139444786) is O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate.
What is the SMILES notation for O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate?
The canonical SMILES for O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate is COC(SC(=S)OC(C)C)C(C)=O.
What is the InChIKey of O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate?
The InChIKey is ZBHMCAWWPSAKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S2/c1-5(2)11-8(12)13-7(10-4)6(3)9/h5,7H,1-4H3.
What are the key properties of O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate?
O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate has a molecular weight of 222.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl (1-methoxy-2-oxopropyl)sulfanylmethanethioate is sourced from PubChem (CID 139444786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).