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

C13H13NO4S2 — CID 8665331

IUPACcyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESN#CCOC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H13NO4S2/c14-6-7-18-13(15)11-3-1-2-4-12(11)19-10-5-8-20(16,17)9-10/h1-4,10H,5,7-9H2/t10-/m1/s1
InChIKeyKYCCCCQKKQUXNL-SNVBAGLBSA-N
MW311.38 g/mol
LogP1.65
Rot. Bonds4

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

cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (PubChem CID 8665331) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Namecyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
PubChem CID8665331
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Namecyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESN#CCOC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H13NO4S2/c14-6-7-18-13(15)11-3-1-2-4-12(11)19-10-5-8-20(16,17)9-10/h1-4,10H,5,7-9H2/t10-/m1/s1
InChIKeyKYCCCCQKKQUXNL-SNVBAGLBSA-N
XLogP1.65
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923856
[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
[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
[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
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
[(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 cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The IUPAC name of cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (CID 8665331) is cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.
What is the SMILES notation for cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The canonical SMILES for cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is N#CCOC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The InChIKey is KYCCCCQKKQUXNL-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13NO4S2/c14-6-7-18-13(15)11-3-1-2-4-12(11)19-10-5-8-20(16,17)9-10/h1-4,10H,5,7-9H2/t10-/m1/s1.
What are the key properties of cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate has a molecular weight of 311.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is sourced from PubChem (CID 8665331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).