1-(thiolan-3-yl)propan-2-one

C7H12OS — CID 82651393

IUPAC1-(thiolan-3-yl)propan-2-one
SMILESCC(=O)CC1CCSC1
InChIInChI=1S/C7H12OS/c1-6(8)4-7-2-3-9-5-7/h7H,2-5H2,1H3
InChIKeyUVGMKTTUKHZODY-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.72
Rot. Bonds2

About 1-(thiolan-3-yl)propan-2-one

1-(thiolan-3-yl)propan-2-one (PubChem CID 82651393) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 1-(thiolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(thiolan-3-yl)propan-2-one
PubChem CID82651393
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name1-(thiolan-3-yl)propan-2-one
SMILESCC(=O)CC1CCSC1
InChIInChI=1S/C7H12OS/c1-6(8)4-7-2-3-9-5-7/h7H,2-5H2,1H3
InChIKeyUVGMKTTUKHZODY-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylprop-2-enyl)thiolane
CID 89152874
6-(thiolan-3-yl)hexan-2-one
CID 91581378
1-(3-aminothian-4-yl)propan-2-one
CID 115014220
thiolan-3-ylmethyl acetate
CID 130652151
methyl 3-(thiolan-3-ylmethylamino)propanoate
CID 107131384
1-cyclohexadecylpropan-2-one
CID 175123721
1-(1,4-dithian-2-yl)propan-2-one;ethane
CID 145332345
3-methyl-2-(thiolan-3-ylmethyl)butanoic acid
CID 115022743
2,2-dimethyl-N-(thiolan-3-ylmethyl)propan-1-amine
CID 107131923
methyl 2-methyl-3-(thiolan-3-ylmethylamino)propanoate
CID 107295831
methyl 2,2-dimethyl-3-(thiolan-3-ylmethylamino)propanoate
CID 107167949
3-(2,2-dimethylpropyl)thiolane
CID 58797584

Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-3-yl)propan-2-one?
The IUPAC name of 1-(thiolan-3-yl)propan-2-one (CID 82651393) is 1-(thiolan-3-yl)propan-2-one.
What is the SMILES notation for 1-(thiolan-3-yl)propan-2-one?
The canonical SMILES for 1-(thiolan-3-yl)propan-2-one is CC(=O)CC1CCSC1.
What is the InChIKey of 1-(thiolan-3-yl)propan-2-one?
The InChIKey is UVGMKTTUKHZODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-6(8)4-7-2-3-9-5-7/h7H,2-5H2,1H3.
What are the key properties of 1-(thiolan-3-yl)propan-2-one?
1-(thiolan-3-yl)propan-2-one has a molecular weight of 144.24 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-3-yl)propan-2-one is sourced from PubChem (CID 82651393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).