O-propan-2-yl 3-oxobutylsulfanylmethanethioate

C8H14O2S2 — CID 12592612

IUPACO-propan-2-yl 3-oxobutylsulfanylmethanethioate
SMILESCC(=O)CCSC(=S)OC(C)C
InChIInChI=1S/C8H14O2S2/c1-6(2)10-8(11)12-5-4-7(3)9/h6H,4-5H2,1-3H3
InChIKeyYCLUMWAFKOJLDC-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.41
Rot. Bonds4

About O-propan-2-yl 3-oxobutylsulfanylmethanethioate

O-propan-2-yl 3-oxobutylsulfanylmethanethioate (PubChem CID 12592612) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is O-propan-2-yl 3-oxobutylsulfanylmethanethioate.

Molecular Properties

Compound NameO-propan-2-yl 3-oxobutylsulfanylmethanethioate
PubChem CID12592612
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC NameO-propan-2-yl 3-oxobutylsulfanylmethanethioate
SMILESCC(=O)CCSC(=S)OC(C)C
InChIInChI=1S/C8H14O2S2/c1-6(2)10-8(11)12-5-4-7(3)9/h6H,4-5H2,1-3H3
InChIKeyYCLUMWAFKOJLDC-UHFFFAOYSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.41
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-propan-2-yl 3-oxobutylsulfanylmethanethioate?
The IUPAC name of O-propan-2-yl 3-oxobutylsulfanylmethanethioate (CID 12592612) is O-propan-2-yl 3-oxobutylsulfanylmethanethioate.
What is the SMILES notation for O-propan-2-yl 3-oxobutylsulfanylmethanethioate?
The canonical SMILES for O-propan-2-yl 3-oxobutylsulfanylmethanethioate is CC(=O)CCSC(=S)OC(C)C.
What is the InChIKey of O-propan-2-yl 3-oxobutylsulfanylmethanethioate?
The InChIKey is YCLUMWAFKOJLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-6(2)10-8(11)12-5-4-7(3)9/h6H,4-5H2,1-3H3.
What are the key properties of O-propan-2-yl 3-oxobutylsulfanylmethanethioate?
O-propan-2-yl 3-oxobutylsulfanylmethanethioate has a molecular weight of 206.33 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl 3-oxobutylsulfanylmethanethioate is sourced from PubChem (CID 12592612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).