O-methyl 2,2-difluoropropanethioate

C4H6F2OS — CID 54135375

IUPACO-methyl 2,2-difluoropropanethioate
SMILESCOC(=S)C(C)(F)F
InChIInChI=1S/C4H6F2OS/c1-4(5,6)3(8)7-2/h1-2H3
InChIKeyNXHUWPRUEDBHIO-UHFFFAOYSA-N
MW140.15 g/mol
LogP1.62
Rot. Bonds1

About O-methyl 2,2-difluoropropanethioate

O-methyl 2,2-difluoropropanethioate (PubChem CID 54135375) has the molecular formula C4H6F2OS and a molecular weight of 140.15 g/mol. Its IUPAC name is O-methyl 2,2-difluoropropanethioate.

Molecular Properties

Compound NameO-methyl 2,2-difluoropropanethioate
PubChem CID54135375
Molecular FormulaC4H6F2OS
Molecular Weight140.15 g/mol
Exact Mass140.01
IUPAC NameO-methyl 2,2-difluoropropanethioate
SMILESCOC(=S)C(C)(F)F
InChIInChI=1S/C4H6F2OS/c1-4(5,6)3(8)7-2/h1-2H3
InChIKeyNXHUWPRUEDBHIO-UHFFFAOYSA-N
XLogP1.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.15
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-2,3-dimethoxybutane
CID 174333179
3,3-difluoro-3-iodo-2-methoxyprop-1-ene
CID 153132696
methyl N-(2,2-difluoropropyl)carbamate
CID 90076527
methyl (E)-4,4-difluoro-3-methylpent-2-enoate
CID 126732531
O-(tert-butylamino) 2,2-dimethylpropanethioate
CID 11275507
dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
(E)-3,3,3-trifluoro-1,2-dimethoxyprop-1-ene
CID 130311890
methyl 3,3,3-trifluoro-2-methoxycarbothioylpropanoate
CID 547908
O-methyl N-amino-N-(2,2-dimethylpropanoyl)carbamothioate
CID 88511705
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
O-methyl 2-sulfanylpropan-2-ylsulfanylmethanethioate
CID 139386773
methyl 3-fluoro-2-hydroxy-3-methylbutanoate
CID 15136874

Frequently Asked Questions

What is the IUPAC name of O-methyl 2,2-difluoropropanethioate?
The IUPAC name of O-methyl 2,2-difluoropropanethioate (CID 54135375) is O-methyl 2,2-difluoropropanethioate.
What is the SMILES notation for O-methyl 2,2-difluoropropanethioate?
The canonical SMILES for O-methyl 2,2-difluoropropanethioate is COC(=S)C(C)(F)F.
What is the InChIKey of O-methyl 2,2-difluoropropanethioate?
The InChIKey is NXHUWPRUEDBHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F2OS/c1-4(5,6)3(8)7-2/h1-2H3.
What are the key properties of O-methyl 2,2-difluoropropanethioate?
O-methyl 2,2-difluoropropanethioate has a molecular weight of 140.15 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2,2-difluoropropanethioate is sourced from PubChem (CID 54135375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).