[(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate

C19H18O6S — CID 54043254

IUPAC[(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate
SMILESO=C(OC[C@@H]1C[C@@H](COC(=O)Oc2ccccc2)S1)Oc1ccccc1
InChIInChI=1S/C19H18O6S/c20-18(24-14-7-3-1-4-8-14)22-12-16-11-17(26-16)13-23-19(21)25-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17-/m0/s1
InChIKeyLNUYRULIDQXXDU-IRXDYDNUSA-N
MW374.41 g/mol
LogP4.29
Rot. Bonds6

About [(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate

[(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate (PubChem CID 54043254) has the molecular formula C19H18O6S and a molecular weight of 374.41 g/mol. Its IUPAC name is [(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate.

Molecular Properties

Compound Name[(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate
PubChem CID54043254
Molecular FormulaC19H18O6S
Molecular Weight374.41 g/mol
Exact Mass374.08
IUPAC Name[(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate
SMILESO=C(OC[C@@H]1C[C@@H](COC(=O)Oc2ccccc2)S1)Oc1ccccc1
InChIInChI=1S/C19H18O6S/c20-18(24-14-7-3-1-4-8-14)22-12-16-11-17(26-16)13-23-19(21)25-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17-/m0/s1
InChIKeyLNUYRULIDQXXDU-IRXDYDNUSA-N
XLogP4.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclobutylmethyl phenyl carbonate
CID 67717411
[1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate
CID 67708549
[2-(aminomethyl)cyclopentyl]methyl phenyl carbonate
CID 79337670
(dimethylamino)methyl phenyl carbonate
CID 59882405
phenyl 1,3-dithiolane-2-carboxylate
CID 23338919
[6-(phenoxycarbonyloxymethyl)-2-pyridinyl]methyl phenyl carbonate
CID 165352260
[4-(4-phenoxycarbonyloxyphenyl)phenyl] phenyl carbonate
CID 143295310
diphenyl carbonate;ethane;molecular iodine
CID 159087497
azane;carbamoyl phenyl carbonate
CID 175328775
phenyl 2-amino-2-methylpropanoate
CID 22002021
phenyl sulfino carbonate
CID 56974658
diphenyl carbonate;ethoxyethane
CID 67230205

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate?
The IUPAC name of [(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate (CID 54043254) is [(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate.
What is the SMILES notation for [(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate?
The canonical SMILES for [(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate is O=C(OC[C@@H]1C[C@@H](COC(=O)Oc2ccccc2)S1)Oc1ccccc1.
What is the InChIKey of [(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate?
The InChIKey is LNUYRULIDQXXDU-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H18O6S/c20-18(24-14-7-3-1-4-8-14)22-12-16-11-17(26-16)13-23-19(21)25-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17-/m0/s1.
What are the key properties of [(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate?
[(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate has a molecular weight of 374.41 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(phenoxycarbonyloxymethyl)thietan-2-yl]methyl phenyl carbonate is sourced from PubChem (CID 54043254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).