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

C19H20O4S2 — CID 51923884

IUPAC[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C19H20O4S2/c1-14(15-7-3-2-4-8-15)23-19(20)17-9-5-6-10-18(17)24-16-11-12-25(21,22)13-16/h2-10,14,16H,11-13H2,1H3/t14-,16+/m0/s1
InChIKeyOMPFCXGYISMVCF-GOEBONIOSA-N
MW376.50 g/mol
LogP3.88
Rot. Bonds5

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

[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (PubChem CID 51923884) has the molecular formula C19H20O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
PubChem CID51923884
Molecular FormulaC19H20O4S2
Molecular Weight376.50 g/mol
Exact Mass376.08
IUPAC Name[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
SMILESC[C@H](OC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C19H20O4S2/c1-14(15-7-3-2-4-8-15)23-19(20)17-9-5-6-10-18(17)24-16-11-12-25(21,22)13-16/h2-10,14,16H,11-13H2,1H3/t14-,16+/m0/s1
InChIKeyOMPFCXGYISMVCF-GOEBONIOSA-N
XLogP3.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate with MolForge

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665617
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665610
benzyl 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 8665350
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 9385162
2-phenylethyl 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate
CID 51923856
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
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-prop-2-ynylbenzamide
CID 39967836
N-cyclopentyl-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 40939084
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylphenyl]methanone
CID 124834697

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The IUPAC name of [(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate (CID 51923884) is [(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate.
What is the SMILES notation for [(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The canonical SMILES for [(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is C[C@H](OC(=O)c1ccccc1S[C@@H]1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
The InChIKey is OMPFCXGYISMVCF-GOEBONIOSA-N. The full InChI is InChI=1S/C19H20O4S2/c1-14(15-7-3-2-4-8-15)23-19(20)17-9-5-6-10-18(17)24-16-11-12-25(21,22)13-16/h2-10,14,16H,11-13H2,1H3/t14-,16+/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate?
[(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate has a molecular weight of 376.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylbenzoate is sourced from PubChem (CID 51923884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).