tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate

C18H26O3S — CID 11844581

IUPACtert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CC[C@@H](CSCc2ccccc2)O1
InChIInChI=1S/C18H26O3S/c1-18(2,3)21-17(19)11-15-9-10-16(20-15)13-22-12-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyAZBZVVMWMHVUOF-CVEARBPZSA-N
MW322.47 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate

tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate (PubChem CID 11844581) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate
PubChem CID11844581
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Nametert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1CC[C@@H](CSCc2ccccc2)O1
InChIInChI=1S/C18H26O3S/c1-18(2,3)21-17(19)11-15-9-10-16(20-15)13-22-12-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyAZBZVVMWMHVUOF-CVEARBPZSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-benzyl-1,3-dithiane-2-carboxylate
CID 303709
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
2,2-Dimethyl-4-phenyl-1,3-oxathiolan-5-one
CID 10856701
Xcqqohpbriupny-uxblzvdnsa-
CID 14176852
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](4-methylphenyl)methyl}malonate
CID 129840000
(1-Ethylsulfanyl-2-oxo-4-phenylbutyl) acetate
CID 176425818
Ethyl 2-acetylsulfanyl-3-phenylpropanoate
CID 11184320
(3S)-3-[(1R)-1-hydroxy-3-phenylpropyl]-3-methylsulfanyloxolan-2-one
CID 101582299
(5-Methoxy-5-oxo-1-phenylpentyl)-dimethylsulfanium
CID 102500170
(5-Methoxy-5-oxo-1-phenylpentyl)-di(propan-2-yl)sulfanium
CID 135036377
ethyl (2S,5S)-2-benzyl-5-fluoro-4,4-dimethyl-3-oxothiolane-2-carboxylate
CID 9995540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate (CID 11844581) is tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate is CC(C)(C)OC(=O)C[C@H]1CC[C@@H](CSCc2ccccc2)O1.
What is the InChIKey of tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate?
The InChIKey is AZBZVVMWMHVUOF-CVEARBPZSA-N. The full InChI is InChI=1S/C18H26O3S/c1-18(2,3)21-17(19)11-15-9-10-16(20-15)13-22-12-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate?
tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate has a molecular weight of 322.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,5S)-5-(benzylsulfanylmethyl)oxolan-2-yl]acetate is sourced from PubChem (CID 11844581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).