S-(1-oxopropan-2-ylsulfanyl) propanethioate

C6H10O2S2 — CID 57288161

IUPACS-(1-oxopropan-2-ylsulfanyl) propanethioate
SMILESCCC(=O)SSC(C)C=O
InChIInChI=1S/C6H10O2S2/c1-3-6(8)10-9-5(2)4-7/h4-5H,3H2,1-2H3
InChIKeyLYDBPAKOVSMWCR-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.89
Rot. Bonds4

About S-(1-oxopropan-2-ylsulfanyl) propanethioate

S-(1-oxopropan-2-ylsulfanyl) propanethioate (PubChem CID 57288161) has the molecular formula C6H10O2S2 and a molecular weight of 178.28 g/mol. Its IUPAC name is S-(1-oxopropan-2-ylsulfanyl) propanethioate.

Molecular Properties

Compound NameS-(1-oxopropan-2-ylsulfanyl) propanethioate
PubChem CID57288161
Molecular FormulaC6H10O2S2
Molecular Weight178.28 g/mol
Exact Mass178.01
IUPAC NameS-(1-oxopropan-2-ylsulfanyl) propanethioate
SMILESCCC(=O)SSC(C)C=O
InChIInChI=1S/C6H10O2S2/c1-3-6(8)10-9-5(2)4-7/h4-5H,3H2,1-2H3
InChIKeyLYDBPAKOVSMWCR-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-oxoheptanal
CID 89327816
(E)-2,3-dimethylpent-3-enal
CID 19695132
2,4-dimethyl-3-oxopentanedial
CID 59445454
S-hydroxy propanethioate
CID 173150014
(2-methyl-3-oxopropanoyl) 2-methyl-3-oxopropanoate
CID 87528718
2-ethylsulfanylcarbothioylsulfanylpropanal
CID 175840880
diethyl 2-(1-oxooctan-2-yl)propanedioate
CID 75971546
2-methyl-N,3-dioxopropanamide
CID 123893329
S-chloro propanethioate
CID 23617897
2-acetylhexanal
CID 12612516
2-methyl-6-oxoheptanal
CID 14561323
N-methyl-N-(1-oxopropan-2-yl)propanamide
CID 19757607

Frequently Asked Questions

What is the IUPAC name of S-(1-oxopropan-2-ylsulfanyl) propanethioate?
The IUPAC name of S-(1-oxopropan-2-ylsulfanyl) propanethioate (CID 57288161) is S-(1-oxopropan-2-ylsulfanyl) propanethioate.
What is the SMILES notation for S-(1-oxopropan-2-ylsulfanyl) propanethioate?
The canonical SMILES for S-(1-oxopropan-2-ylsulfanyl) propanethioate is CCC(=O)SSC(C)C=O.
What is the InChIKey of S-(1-oxopropan-2-ylsulfanyl) propanethioate?
The InChIKey is LYDBPAKOVSMWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S2/c1-3-6(8)10-9-5(2)4-7/h4-5H,3H2,1-2H3.
What are the key properties of S-(1-oxopropan-2-ylsulfanyl) propanethioate?
S-(1-oxopropan-2-ylsulfanyl) propanethioate has a molecular weight of 178.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1-oxopropan-2-ylsulfanyl) propanethioate is sourced from PubChem (CID 57288161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).