O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate

C8H14O2S2 — CID 163391375

IUPACO-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCC1COCC1C
InChIInChI=1S/C8H14O2S2/c1-6-3-9-4-7(6)5-10-8(11)12-2/h6-7H,3-5H2,1-2H3
InChIKeyDCSLXIONCYCIIL-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.93
Rot. Bonds2

About O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate

O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate (PubChem CID 163391375) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate
PubChem CID163391375
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC NameO-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCC1COCC1C
InChIInChI=1S/C8H14O2S2/c1-6-3-9-4-7(6)5-10-8(11)12-2/h6-7H,3-5H2,1-2H3
InChIKeyDCSLXIONCYCIIL-UHFFFAOYSA-N
XLogP1.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate (CID 163391375) is O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate is CSC(=S)OCC1COCC1C.
What is the InChIKey of O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate?
The InChIKey is DCSLXIONCYCIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-6-3-9-4-7(6)5-10-8(11)12-2/h6-7H,3-5H2,1-2H3.
What are the key properties of O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate?
O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate has a molecular weight of 206.33 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4-methyloxolan-3-yl)methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 163391375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).