S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate

C6H7F5OS — CID 71388390

IUPACS-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate
SMILESCC(C)SC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5OS/c1-3(2)13-4(12)5(7,8)6(9,10)11/h3H,1-2H3
InChIKeyAXLMTIJVMVYITC-UHFFFAOYSA-N
MW222.18 g/mol
LogP2.85
Rot. Bonds2

About S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate

S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate (PubChem CID 71388390) has the molecular formula C6H7F5OS and a molecular weight of 222.18 g/mol. Its IUPAC name is S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate.

Molecular Properties

Compound NameS-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate
PubChem CID71388390
Molecular FormulaC6H7F5OS
Molecular Weight222.18 g/mol
Exact Mass222.01
IUPAC NameS-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate
SMILESCC(C)SC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5OS/c1-3(2)13-4(12)5(7,8)6(9,10)11/h3H,1-2H3
InChIKeyAXLMTIJVMVYITC-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one
CID 11830941
(4S)-4-amino-1,1,1,2,2-pentafluoro-5-methylhexan-3-one;hydrochloride
CID 131719225
1-aminoethyl 2,2,3,3,3-pentafluoropropanoate
CID 175224554
1-methoxyethanamine;2,2,3,3,3-pentafluoropropanoic acid
CID 174560445
CID 161395602
CID 161395602
1,1,3,3,4,4,4-heptafluorobutan-2-one;sulfuric acid
CID 22759346
Pentafluoropropanoic acid sodium
CID 71650614
S-methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanethioate
CID 23236913
2,2,3,3,3-pentafluoro-N,N-bis(3-methylbutyl)propanamide
CID 71671754
tert-butyl N-[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamate
CID 10870883
2,2,3,3-tetrafluoro-N,N,N',N'-tetra(propan-2-yl)butanediamide
CID 3470893
(E)-6,7,7,7-tetrafluoro-2,6-dimethylhept-4-en-3-one
CID 161308109

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate?
The IUPAC name of S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate (CID 71388390) is S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate.
What is the SMILES notation for S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate?
The canonical SMILES for S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate is CC(C)SC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate?
The InChIKey is AXLMTIJVMVYITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F5OS/c1-3(2)13-4(12)5(7,8)6(9,10)11/h3H,1-2H3.
What are the key properties of S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate?
S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate has a molecular weight of 222.18 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl 2,2,3,3,3-pentafluoropropanethioate is sourced from PubChem (CID 71388390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).