(2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol

C13H22F2O4S — CID 126723241

IUPAC(2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol
SMILESCC(C)=C[C@]1(C)OC(C)(C)O[C@@H]1[C@](O)(COS)C(F)F
InChIInChI=1S/C13H22F2O4S/c1-8(2)6-12(5)9(18-11(3,4)19-12)13(16,7-17-20)10(14)15/h6,9-10,16,20H,7H2,1-5H3/t9-,12-,13+/m0/s1
InChIKeyYJFZPJPLBNDIBS-TVYUQYBPSA-N
MW312.38 g/mol
LogP2.72
Rot. Bonds5

About (2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol

(2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol (PubChem CID 126723241) has the molecular formula C13H22F2O4S and a molecular weight of 312.38 g/mol. Its IUPAC name is (2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol
PubChem CID126723241
Molecular FormulaC13H22F2O4S
Molecular Weight312.38 g/mol
Exact Mass312.12
IUPAC Name(2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol
SMILESCC(C)=C[C@]1(C)OC(C)(C)O[C@@H]1[C@](O)(COS)C(F)F
InChIInChI=1S/C13H22F2O4S/c1-8(2)6-12(5)9(18-11(3,4)19-12)13(16,7-17-20)10(14)15/h6,9-10,16,20H,7H2,1-5H3/t9-,12-,13+/m0/s1
InChIKeyYJFZPJPLBNDIBS-TVYUQYBPSA-N
XLogP2.72
TPSA47.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol?
The IUPAC name of (2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol (CID 126723241) is (2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol.
What is the SMILES notation for (2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol?
The canonical SMILES for (2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol is CC(C)=C[C@]1(C)OC(C)(C)O[C@@H]1[C@](O)(COS)C(F)F.
What is the InChIKey of (2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol?
The InChIKey is YJFZPJPLBNDIBS-TVYUQYBPSA-N. The full InChI is InChI=1S/C13H22F2O4S/c1-8(2)6-12(5)9(18-11(3,4)19-12)13(16,7-17-20)10(14)15/h6,9-10,16,20H,7H2,1-5H3/t9-,12-,13+/m0/s1.
What are the key properties of (2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol?
(2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol has a molecular weight of 312.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol is sourced from PubChem (CID 126723241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).