methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate

C7H12F2O2S — CID 90899795

IUPACmethyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate
SMILESCOC(=O)[C@@H](C)CCSC(F)F
InChIInChI=1S/C7H12F2O2S/c1-5(6(10)11-2)3-4-12-7(8)9/h5,7H,3-4H2,1-2H3/t5-/m0/s1
InChIKeySQRCTCKCONPXRO-YFKPBYRVSA-N
MW198.23 g/mol
LogP2.14
Rot. Bonds5

About methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate

methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate (PubChem CID 90899795) has the molecular formula C7H12F2O2S and a molecular weight of 198.23 g/mol. Its IUPAC name is methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate
PubChem CID90899795
Molecular FormulaC7H12F2O2S
Molecular Weight198.23 g/mol
Exact Mass198.05
IUPAC Namemethyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate
SMILESCOC(=O)[C@@H](C)CCSC(F)F
InChIInChI=1S/C7H12F2O2S/c1-5(6(10)11-2)3-4-12-7(8)9/h5,7H,3-4H2,1-2H3/t5-/m0/s1
InChIKeySQRCTCKCONPXRO-YFKPBYRVSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(1,3-dithian-2-ylmethyl)-3,3,3-trifluoropropanoate
CID 162409628
CID 178252161
CID 178252161
methyl (2R)-2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11195574
2-Methylpropyl 2-acetylsulfanyl-4,4,4-trifluorobutanoate
CID 11219492
Qricucshjdxjpv-uhfffaoysa-
CID 21600539
Methyl 3,3,3-trifluoro-2-[(2-methoxy-2-oxoethyl)sulfanylmethyl]propanoate
CID 18434567
Methyl 4,4,4-trifluoro-3-methylsulfanylbutanoate
CID 87203282
Ethyl 4,4,4-trifluoro-3-methylsulfanylbutanoate
CID 87203298
Methyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-3-methylbutanoate
CID 87339717
Methyl 3-methyl-2-(4,4,5,5-tetrafluoropentylsulfanyl)butanoate
CID 87339793
Methyl 3-methyl-2-(6,6,6-trifluorohexylsulfanyl)butanoate
CID 87339878
2-Methylpropyl 2-(5,5-difluoropentylsulfanyl)-3-methylbutanoate
CID 87339910

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate?
The IUPAC name of methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate (CID 90899795) is methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate.
What is the SMILES notation for methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate?
The canonical SMILES for methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate is COC(=O)[C@@H](C)CCSC(F)F.
What is the InChIKey of methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate?
The InChIKey is SQRCTCKCONPXRO-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12F2O2S/c1-5(6(10)11-2)3-4-12-7(8)9/h5,7H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate?
methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate has a molecular weight of 198.23 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(difluoromethylsulfanyl)-2-methylbutanoate is sourced from PubChem (CID 90899795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).