O-propan-2-yl 3-oxopropylsulfanylmethanethioate

C7H12O2S2 — CID 12592610

IUPACO-propan-2-yl 3-oxopropylsulfanylmethanethioate
SMILESCC(C)OC(=S)SCCC=O
InChIInChI=1S/C7H12O2S2/c1-6(2)9-7(10)11-5-3-4-8/h4,6H,3,5H2,1-2H3
InChIKeyJODJKRHJDQCSNL-UHFFFAOYSA-N
MW192.30 g/mol
LogP2.02
Rot. Bonds4

About O-propan-2-yl 3-oxopropylsulfanylmethanethioate

O-propan-2-yl 3-oxopropylsulfanylmethanethioate (PubChem CID 12592610) has the molecular formula C7H12O2S2 and a molecular weight of 192.30 g/mol. Its IUPAC name is O-propan-2-yl 3-oxopropylsulfanylmethanethioate.

Molecular Properties

Compound NameO-propan-2-yl 3-oxopropylsulfanylmethanethioate
PubChem CID12592610
Molecular FormulaC7H12O2S2
Molecular Weight192.30 g/mol
Exact Mass192.03
IUPAC NameO-propan-2-yl 3-oxopropylsulfanylmethanethioate
SMILESCC(C)OC(=S)SCCC=O
InChIInChI=1S/C7H12O2S2/c1-6(2)9-7(10)11-5-3-4-8/h4,6H,3,5H2,1-2H3
InChIKeyJODJKRHJDQCSNL-UHFFFAOYSA-N
XLogP2.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-Acetonyl O-ethyl dithiocarbonate
CID 10976063
O-ethyl 3-oxobutan-2-ylsulfanylmethanethioate
CID 11159842
O-propan-2-yl 3-oxobutan-2-ylsulfanylmethanethioate
CID 16733129
O-propan-2-yl 2-oxopropylsulfanylmethanethioate
CID 308211
Yclumwafkojldc-uhfffaoysa-
CID 12592612
O-ethyl 3-oxo(1,4-13C2)butan-2-ylsulfanylmethanethioate
CID 10583981
O-ethyl 2-oxobutylsulfanylmethanethioate
CID 58079195
3-(2-Methoxyethylsulfanyl)propanal
CID 63039127
Propyl 3-oxopropanedithioate
CID 89244532
S-methyl 3-(3-oxopropyldisulfanyl)propanethioate
CID 146243398
O-ethyl 1-oxopropan-2-ylsulfanylmethanethioate
CID 173165407
O-ethyl 3-oxobutan-2-ylsulfanyl(113C)methanethioate
CID 10726450

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl 3-oxopropylsulfanylmethanethioate?
The IUPAC name of O-propan-2-yl 3-oxopropylsulfanylmethanethioate (CID 12592610) is O-propan-2-yl 3-oxopropylsulfanylmethanethioate.
What is the SMILES notation for O-propan-2-yl 3-oxopropylsulfanylmethanethioate?
The canonical SMILES for O-propan-2-yl 3-oxopropylsulfanylmethanethioate is CC(C)OC(=S)SCCC=O.
What is the InChIKey of O-propan-2-yl 3-oxopropylsulfanylmethanethioate?
The InChIKey is JODJKRHJDQCSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S2/c1-6(2)9-7(10)11-5-3-4-8/h4,6H,3,5H2,1-2H3.
What are the key properties of O-propan-2-yl 3-oxopropylsulfanylmethanethioate?
O-propan-2-yl 3-oxopropylsulfanylmethanethioate has a molecular weight of 192.30 g/mol, XLogP of 2.02, 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-oxopropylsulfanylmethanethioate is sourced from PubChem (CID 12592610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).