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

C7H10F2OS — CID 105438720

IUPAC1,1-difluoro-1-(thiolan-3-yl)propan-2-one
SMILESCC(=O)C(F)(F)C1CCSC1
InChIInChI=1S/C7H10F2OS/c1-5(10)7(8,9)6-2-3-11-4-6/h6H,2-4H2,1H3
InChIKeyLORBHWMPLUHKSM-UHFFFAOYSA-N
MW180.22 g/mol
LogP1.96
Rot. Bonds2

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

1,1-difluoro-1-(thiolan-3-yl)propan-2-one (PubChem CID 105438720) has the molecular formula C7H10F2OS and a molecular weight of 180.22 g/mol. Its IUPAC name is 1,1-difluoro-1-(thiolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1,1-difluoro-1-(thiolan-3-yl)propan-2-one
PubChem CID105438720
Molecular FormulaC7H10F2OS
Molecular Weight180.22 g/mol
Exact Mass180.04
IUPAC Name1,1-difluoro-1-(thiolan-3-yl)propan-2-one
SMILESCC(=O)C(F)(F)C1CCSC1
InChIInChI=1S/C7H10F2OS/c1-5(10)7(8,9)6-2-3-11-4-6/h6H,2-4H2,1H3
InChIKeyLORBHWMPLUHKSM-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(Propan-2-yl)thiolan-3-one
CID 588909
Redalwvgklxnpx-uhfffaoysa-
CID 10956818
2,2,2-Trifluoro-1-(thian-3-yl)ethan-1-one
CID 70310949
(4R)-6-methylsulfanyl-4-(trifluoromethyl)hexan-3-one
CID 166781310
5-Propan-2-yl-2-(trifluoromethyl)thiolan-3-one
CID 174347965
5-(Difluoromethyl)-3-ethylthiolane-2,4-dione
CID 174808871
3-Ethyl-5-(trifluoromethyl)thiolane-2,4-dione
CID 174884872
5-Methyl-3-(2,2,2-trifluoroethyl)thiolane-2,4-dione
CID 174884928
3-Acetyl-5-methylthiolan-2-one
CID 134879230
3-Propanoylthiolan-2-one
CID 134879484
3-(1,1,1-Trifluoropropan-2-yl)thiolan-2-one
CID 11820047
2,2-Difluoro-1-(thiolan-3-yl)ethan-1-one
CID 64164230

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-1-(thiolan-3-yl)propan-2-one?
The IUPAC name of 1,1-difluoro-1-(thiolan-3-yl)propan-2-one (CID 105438720) is 1,1-difluoro-1-(thiolan-3-yl)propan-2-one.
What is the SMILES notation for 1,1-difluoro-1-(thiolan-3-yl)propan-2-one?
The canonical SMILES for 1,1-difluoro-1-(thiolan-3-yl)propan-2-one is CC(=O)C(F)(F)C1CCSC1.
What is the InChIKey of 1,1-difluoro-1-(thiolan-3-yl)propan-2-one?
The InChIKey is LORBHWMPLUHKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2OS/c1-5(10)7(8,9)6-2-3-11-4-6/h6H,2-4H2,1H3.
What are the key properties of 1,1-difluoro-1-(thiolan-3-yl)propan-2-one?
1,1-difluoro-1-(thiolan-3-yl)propan-2-one has a molecular weight of 180.22 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-1-(thiolan-3-yl)propan-2-one is sourced from PubChem (CID 105438720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).