(3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione

C9H12O3S — CID 163796890

IUPAC(3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione
SMILESC#C[C@H]1C(=S)O[C@H](COC)[C@H]1OC
InChIInChI=1S/C9H12O3S/c1-4-6-8(11-3)7(5-10-2)12-9(6)13/h1,6-8H,5H2,2-3H3/t6-,7-,8+/m1/s1
InChIKeyNBOQWBYVDJBENN-PRJMDXOYSA-N
MW200.26 g/mol
LogP0.62
Rot. Bonds3

About (3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione

(3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione (PubChem CID 163796890) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is (3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione.

Molecular Properties

Compound Name(3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione
PubChem CID163796890
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name(3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione
SMILESC#C[C@H]1C(=S)O[C@H](COC)[C@H]1OC
InChIInChI=1S/C9H12O3S/c1-4-6-8(11-3)7(5-10-2)12-9(6)13/h1,6-8H,5H2,2-3H3/t6-,7-,8+/m1/s1
InChIKeyNBOQWBYVDJBENN-PRJMDXOYSA-N
XLogP0.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione?
The IUPAC name of (3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione (CID 163796890) is (3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione.
What is the SMILES notation for (3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione?
The canonical SMILES for (3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione is C#C[C@H]1C(=S)O[C@H](COC)[C@H]1OC.
What is the InChIKey of (3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione?
The InChIKey is NBOQWBYVDJBENN-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-4-6-8(11-3)7(5-10-2)12-9(6)13/h1,6-8H,5H2,2-3H3/t6-,7-,8+/m1/s1.
What are the key properties of (3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione?
(3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione has a molecular weight of 200.26 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-ethynyl-4-methoxy-5-(methoxymethyl)oxolane-2-thione is sourced from PubChem (CID 163796890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).