tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate

C16H22O3S — CID 135038933

IUPACtert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1OCC[C@H]1CSc1ccccc1
InChIInChI=1S/C16H22O3S/c1-16(2,3)19-15(17)14-12(9-10-18-14)11-20-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14-/m0/s1
InChIKeyNMYXNPAWYKAWRK-JSGCOSHPSA-N
MW294.42 g/mol
LogP3.53
Rot. Bonds4

About tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate

tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate (PubChem CID 135038933) has the molecular formula C16H22O3S and a molecular weight of 294.42 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate
PubChem CID135038933
Molecular FormulaC16H22O3S
Molecular Weight294.42 g/mol
Exact Mass294.13
IUPAC Nametert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1OCC[C@H]1CSc1ccccc1
InChIInChI=1S/C16H22O3S/c1-16(2,3)19-15(17)14-12(9-10-18-14)11-20-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14-/m0/s1
InChIKeyNMYXNPAWYKAWRK-JSGCOSHPSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
Ethyl (3-cyclohexen-1-ylmethoxy)(phenylthio)acetate
CID 374573
4-(1-Phenylthio-trans-2-octenyl)-oxolane-2-one
CID 13946785
tert-butyl (2R,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate
CID 11044618
Methyl 2-[2-(2-fluorophenyl)sulfanylacetyl]oxy-4-methylpentanoate
CID 86974903
1-Phenylthio-1-acetoxy-3-isopropyl-2-propanone
CID 538319
1-Phenylthio-1-isopropyl-3-acetoxy-2-propanone
CID 596563
methyl 2-[(3R,4S)-5-oxo-4-phenylsulfanyloxolan-3-yl]acetate
CID 10244655
Methyl 5-oxo-2-phenylsulfanyloxolane-2-carboxylate
CID 14798658
5-tert-butoxy-5-oxo-3-[(phenylthio)methyl]pentanoic Acid
CID 21927879
4-(1-Phenylsulfanyloct-2-enyl)oxolan-2-one
CID 54072780
Benzyl-methyl-[2-methyl-3-oxo-3-(oxolan-2-ylmethoxy)propyl]sulfanium
CID 58965280

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate (CID 135038933) is tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate is CC(C)(C)OC(=O)[C@H]1OCC[C@H]1CSc1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate?
The InChIKey is NMYXNPAWYKAWRK-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H22O3S/c1-16(2,3)19-15(17)14-12(9-10-18-14)11-20-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate?
tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate has a molecular weight of 294.42 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-(phenylsulfanylmethyl)oxolane-2-carboxylate is sourced from PubChem (CID 135038933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).