(4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione

C15H26O4S — CID 10447718

IUPAC(4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione
SMILES[2H][C@H](C)[C@]1(CC[C@@H](C)COC2CCCCO2)COC(=S)O1
InChIInChI=1S/C15H26O4S/c1-3-15(11-18-14(20)19-15)8-7-12(2)10-17-13-6-4-5-9-16-13/h12-13H,3-11H2,1-2H3/t12-,13?,15+/m1/s1/i3D/t3-,12-,13?,15+
InChIKeyGVTOVPHHYITFGL-MTYWCDEBSA-N
MW303.44 g/mol
LogP3.43
Rot. Bonds7

About (4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione

(4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione (PubChem CID 10447718) has the molecular formula C15H26O4S and a molecular weight of 303.44 g/mol. Its IUPAC name is (4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione.

Molecular Properties

Compound Name(4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione
PubChem CID10447718
Molecular FormulaC15H26O4S
Molecular Weight303.44 g/mol
Exact Mass303.16
IUPAC Name(4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione
SMILES[2H][C@H](C)[C@]1(CC[C@@H](C)COC2CCCCO2)COC(=S)O1
InChIInChI=1S/C15H26O4S/c1-3-15(11-18-14(20)19-15)8-7-12(2)10-17-13-6-4-5-9-16-13/h12-13H,3-11H2,1-2H3/t12-,13?,15+/m1/s1/i3D/t3-,12-,13?,15+
InChIKeyGVTOVPHHYITFGL-MTYWCDEBSA-N
XLogP3.43
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione with MolForge

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Related Compounds

2-[(2R)-2-methylpentoxy]oxane
CID 57327472
2-[(2R)-4-iodo-2-methylbutoxy]oxane
CID 11779415
[(2S,3S)-3-methyl-2-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]oxiran-2-yl]methanol
CID 10400301
(2R,5R)-2-(1-deuterioethyl)-5-methyl-6-(oxan-2-yloxy)hexane-1,2-diol
CID 10400448
2,6-dimethyl-7-(oxan-2-yloxy)heptan-1-ol
CID 85158047
2-(2-methylpent-4-ynoxy)oxane
CID 143125735
hydrazine;2-[(2R)-2-methylbutoxy]oxane;(3R)-3-methyl-4-(oxan-2-yloxy)butan-1-amine;hydrate
CID 158281779
2-(2,3,3-trimethylbutoxy)oxane
CID 145356481
4-amino-2-methylbutan-1-ol;3-methyl-4-(oxan-2-yloxy)butan-1-amine
CID 159084006
(6S)-6-methyl-7-(oxan-2-yloxy)heptan-2-one
CID 11622725
2-(2-propylpentoxy)oxane
CID 175998246
3-methyl-4-(oxan-2-yloxy)butanal
CID 58732523

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione?
The IUPAC name of (4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione (CID 10447718) is (4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione.
What is the SMILES notation for (4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione?
The canonical SMILES for (4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione is [2H][C@H](C)[C@]1(CC[C@@H](C)COC2CCCCO2)COC(=S)O1.
What is the InChIKey of (4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione?
The InChIKey is GVTOVPHHYITFGL-MTYWCDEBSA-N. The full InChI is InChI=1S/C15H26O4S/c1-3-15(11-18-14(20)19-15)8-7-12(2)10-17-13-6-4-5-9-16-13/h12-13H,3-11H2,1-2H3/t12-,13?,15+/m1/s1/i3D/t3-,12-,13?,15+.
What are the key properties of (4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione?
(4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione has a molecular weight of 303.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R)-1-deuterioethyl]-4-[(3R)-3-methyl-4-(oxan-2-yloxy)butyl]-1,3-dioxolane-2-thione is sourced from PubChem (CID 10447718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).