1-(2-oxopropylsulfanyl)propan-2-one

C6H10O2S — CID 12526564

IUPAC1-(2-oxopropylsulfanyl)propan-2-one
SMILESCC(=O)CSCC(C)=O
InChIInChI=1S/C6H10O2S/c1-5(7)3-9-4-6(2)8/h3-4H2,1-2H3
InChIKeySHOOEZMMKNAZEV-UHFFFAOYSA-N
MW146.21 g/mol
LogP0.90
Rot. Bonds4

About 1-(2-oxopropylsulfanyl)propan-2-one

1-(2-oxopropylsulfanyl)propan-2-one (PubChem CID 12526564) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is 1-(2-oxopropylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1-(2-oxopropylsulfanyl)propan-2-one
PubChem CID12526564
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Name1-(2-oxopropylsulfanyl)propan-2-one
SMILESCC(=O)CSCC(C)=O
InChIInChI=1S/C6H10O2S/c1-5(7)3-9-4-6(2)8/h3-4H2,1-2H3
InChIKeySHOOEZMMKNAZEV-UHFFFAOYSA-N
XLogP0.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Methylthio)-2-butanone
CID 103788
S-Ethyl propanethioate
CID 75513
1-(Methylthio)-3-pentanone
CID 522224
S-propyl thioacetate
CID 61295
4-(Methylthio)-2-butanone
CID 61922
1-(Methylthio)-2-butanone
CID 61656
4,4'-Thiobis-2-butanone
CID 61989
1-Methylthio-2-propanone
CID 6430713
S-Butyl ethanethioate
CID 136717
S-Propyl propanethioate
CID 75514
1,4-Butanedithiol diacetate
CID 242803
1-(Ethylthio)acetone
CID 88750

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxopropylsulfanyl)propan-2-one?
The IUPAC name of 1-(2-oxopropylsulfanyl)propan-2-one (CID 12526564) is 1-(2-oxopropylsulfanyl)propan-2-one.
What is the SMILES notation for 1-(2-oxopropylsulfanyl)propan-2-one?
The canonical SMILES for 1-(2-oxopropylsulfanyl)propan-2-one is CC(=O)CSCC(C)=O.
What is the InChIKey of 1-(2-oxopropylsulfanyl)propan-2-one?
The InChIKey is SHOOEZMMKNAZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2S/c1-5(7)3-9-4-6(2)8/h3-4H2,1-2H3.
What are the key properties of 1-(2-oxopropylsulfanyl)propan-2-one?
1-(2-oxopropylsulfanyl)propan-2-one has a molecular weight of 146.21 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxopropylsulfanyl)propan-2-one is sourced from PubChem (CID 12526564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).