2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

C19H20O4S2 — CID 51923856

IUPAC2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESO=C(OCCc1ccccc1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H20O4S2/c20-19(23-12-10-15-6-2-1-3-7-15)17-8-4-5-9-18(17)24-16-11-13-25(21,22)14-16/h1-9,16H,10-14H2/t16-/m1/s1
InChIKeyDTXOKYLHXKXPJE-MRXNPFEDSA-N
MW376.50 g/mol
LogP3.37
Rot. Bonds6

About 2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (PubChem CID 51923856) has the molecular formula C19H20O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
PubChem CID51923856
Molecular FormulaC19H20O4S2
Molecular Weight376.50 g/mol
Exact Mass376.08
IUPAC Name2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESO=C(OCCc1ccccc1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H20O4S2/c20-19(23-12-10-15-6-2-1-3-7-15)17-8-4-5-9-18(17)24-16-11-13-25(21,22)14-16/h1-9,16H,10-14H2/t16-/m1/s1
InChIKeyDTXOKYLHXKXPJE-MRXNPFEDSA-N
XLogP3.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665331
[2-(cyclopropylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665412
naphthalen-1-ylmethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665444
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665688
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665617
[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923884
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665647
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 9385162
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665664
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665513
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665610

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The IUPAC name of 2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (CID 51923856) is 2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.
What is the SMILES notation for 2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The canonical SMILES for 2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is O=C(OCCc1ccccc1)c1ccccc1S[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The InChIKey is DTXOKYLHXKXPJE-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20O4S2/c20-19(23-12-10-15-6-2-1-3-7-15)17-8-4-5-9-18(17)24-16-11-13-25(21,22)14-16/h1-9,16H,10-14H2/t16-/m1/s1.
What are the key properties of 2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate has a molecular weight of 376.50 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is sourced from PubChem (CID 51923856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).