3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate

C9H18F2O3S — CID 170264637

IUPAC3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate
SMILESCOC(=O)OCCCS(F)(F)C(C)(C)C
InChIInChI=1S/C9H18F2O3S/c1-9(2,3)15(10,11)7-5-6-14-8(12)13-4/h5-7H2,1-4H3
InChIKeyLSVCIKSVQNEVMB-UHFFFAOYSA-N
MW244.30 g/mol
LogP3.53
Rot. Bonds4

About 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate

3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate (PubChem CID 170264637) has the molecular formula C9H18F2O3S and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate.

Molecular Properties

Compound Name3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate
PubChem CID170264637
Molecular FormulaC9H18F2O3S
Molecular Weight244.30 g/mol
Exact Mass244.09
IUPAC Name3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate
SMILESCOC(=O)OCCCS(F)(F)C(C)(C)C
InChIInChI=1S/C9H18F2O3S/c1-9(2,3)15(10,11)7-5-6-14-8(12)13-4/h5-7H2,1-4H3
InChIKeyLSVCIKSVQNEVMB-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate?
The IUPAC name of 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate (CID 170264637) is 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate.
What is the SMILES notation for 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate?
The canonical SMILES for 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate is COC(=O)OCCCS(F)(F)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate?
The InChIKey is LSVCIKSVQNEVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2O3S/c1-9(2,3)15(10,11)7-5-6-14-8(12)13-4/h5-7H2,1-4H3.
What are the key properties of 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate?
3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate has a molecular weight of 244.30 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(difluoro)-λ4-sulfanyl]propyl methyl carbonate is sourced from PubChem (CID 170264637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).