(2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane

C12H13BrO2S2 — CID 16733732

IUPAC(2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane
SMILESCC/C(=C1\S[C@H]1C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2S2/c1-3-11(12-8(2)16-12)17(14,15)10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3/b12-11+/t8-/m0/s1
InChIKeyQLQHTYQOUWNKEY-BVKVCPRXSA-N
MW333.27 g/mol
LogP3.98
Rot. Bonds3

About (2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane

(2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane (PubChem CID 16733732) has the molecular formula C12H13BrO2S2 and a molecular weight of 333.27 g/mol. Its IUPAC name is (2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane.

Molecular Properties

Compound Name(2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane
PubChem CID16733732
Molecular FormulaC12H13BrO2S2
Molecular Weight333.27 g/mol
Exact Mass331.95
IUPAC Name(2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane
SMILESCC/C(=C1\S[C@H]1C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2S2/c1-3-11(12-8(2)16-12)17(14,15)10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3/b12-11+/t8-/m0/s1
InChIKeyQLQHTYQOUWNKEY-BVKVCPRXSA-N
XLogP3.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane?
The IUPAC name of (2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane (CID 16733732) is (2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane.
What is the SMILES notation for (2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane?
The canonical SMILES for (2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane is CC/C(=C1\S[C@H]1C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane?
The InChIKey is QLQHTYQOUWNKEY-BVKVCPRXSA-N. The full InChI is InChI=1S/C12H13BrO2S2/c1-3-11(12-8(2)16-12)17(14,15)10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3/b12-11+/t8-/m0/s1.
What are the key properties of (2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane?
(2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane has a molecular weight of 333.27 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane is sourced from PubChem (CID 16733732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).