(3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol

C11H21F2O5PS2 — CID 11485387

IUPAC(3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol
SMILESCCOP(=O)(OCC)C(F)(F)[C@@]1(SC)C[C@@H](O)[C@@H](O)CS1
InChIInChI=1S/C11H21F2O5PS2/c1-4-17-19(16,18-5-2)11(12,13)10(20-3)6-8(14)9(15)7-21-10/h8-9,14-15H,4-7H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyBOEVQLYQAYQQAW-KXUCPTDWSA-N
MW366.39 g/mol
LogP2.76
Rot. Bonds7

About (3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol

(3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol (PubChem CID 11485387) has the molecular formula C11H21F2O5PS2 and a molecular weight of 366.39 g/mol. Its IUPAC name is (3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol
PubChem CID11485387
Molecular FormulaC11H21F2O5PS2
Molecular Weight366.39 g/mol
Exact Mass366.05
IUPAC Name(3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol
SMILESCCOP(=O)(OCC)C(F)(F)[C@@]1(SC)C[C@@H](O)[C@@H](O)CS1
InChIInChI=1S/C11H21F2O5PS2/c1-4-17-19(16,18-5-2)11(12,13)10(20-3)6-8(14)9(15)7-21-10/h8-9,14-15H,4-7H2,1-3H3/t8-,9+,10-/m1/s1
InChIKeyBOEVQLYQAYQQAW-KXUCPTDWSA-N
XLogP2.76
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trans-ethyl (1S,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-2-methylcyclopropane-1-carboxylate
CID 10543244
trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate
CID 101002671
1-[diethoxyphosphoryl(difluoro)methyl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol
CID 11078381
(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol
CID 23421653
[(1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopropyl]methanol
CID 101002673
1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
CID 11130909
(3aR,5R,6R,6aR)-6-[diethoxyphosphoryl(difluoro)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 101217225
2-diethoxyphosphoryl-2-methylpropan-1-amine
CID 58928684
2-bromo-2-diethoxyphosphoryl-2-fluoroacetonitrile
CID 134872139
3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-en-1-ol
CID 91554178
(4R)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510059
(4S)-4-amino-4-diethoxyphosphoryl-5,5,5-trifluoropentan-2-one
CID 132510058

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol?
The IUPAC name of (3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol (CID 11485387) is (3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol.
What is the SMILES notation for (3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol?
The canonical SMILES for (3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol is CCOP(=O)(OCC)C(F)(F)[C@@]1(SC)C[C@@H](O)[C@@H](O)CS1.
What is the InChIKey of (3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol?
The InChIKey is BOEVQLYQAYQQAW-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H21F2O5PS2/c1-4-17-19(16,18-5-2)11(12,13)10(20-3)6-8(14)9(15)7-21-10/h8-9,14-15H,4-7H2,1-3H3/t8-,9+,10-/m1/s1.
What are the key properties of (3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol?
(3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol has a molecular weight of 366.39 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6R)-6-[diethoxyphosphoryl(difluoro)methyl]-6-methylsulfanylthiane-3,4-diol is sourced from PubChem (CID 11485387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).