benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

C18H18O4S2 — CID 8665350

IUPACbenzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESO=C(OCc1ccccc1)c1ccccc1S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H18O4S2/c19-18(22-12-14-6-2-1-3-7-14)16-8-4-5-9-17(16)23-15-10-11-24(20,21)13-15/h1-9,15H,10-13H2/t15-/m0/s1
InChIKeyIHFOTMAJJAXPQS-HNNXBMFYSA-N
MW362.47 g/mol
LogP3.32
Rot. Bonds5

About benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate

benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (PubChem CID 8665350) has the molecular formula C18H18O4S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Namebenzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
PubChem CID8665350
Molecular FormulaC18H18O4S2
Molecular Weight362.47 g/mol
Exact Mass362.06
IUPAC Namebenzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESO=C(OCc1ccccc1)c1ccccc1S[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H18O4S2/c19-18(22-12-14-6-2-1-3-7-14)16-8-4-5-9-17(16)23-15-10-11-24(20,21)13-15/h1-9,15H,10-13H2/t15-/m0/s1
InChIKeyIHFOTMAJJAXPQS-HNNXBMFYSA-N
XLogP3.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923856
naphthalen-1-ylmethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665444
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
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665647
[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923884
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665617
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665688
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665513
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665664
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665610
[2-(3-methylanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665399

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The IUPAC name of benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (CID 8665350) is benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.
What is the SMILES notation for benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The canonical SMILES for benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is O=C(OCc1ccccc1)c1ccccc1S[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The InChIKey is IHFOTMAJJAXPQS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18O4S2/c19-18(22-12-14-6-2-1-3-7-14)16-8-4-5-9-17(16)23-15-10-11-24(20,21)13-15/h1-9,15H,10-13H2/t15-/m0/s1.
What are the key properties of benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate has a molecular weight of 362.47 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is sourced from PubChem (CID 8665350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).