(1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one

C11H13BrO2S — CID 101153746

IUPAC(1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one
SMILESC/C=C(\Br)C(=O)[C@@H]1C(=O)C[C@H]2CC[C@@H]1S2
InChIInChI=1S/C11H13BrO2S/c1-2-7(12)11(14)10-8(13)5-6-3-4-9(10)15-6/h2,6,9-10H,3-5H2,1H3/b7-2-/t6-,9+,10-/m1/s1
InChIKeyOINZTMWMUPEQMN-TUKLPEKNSA-N
MW289.19 g/mol
LogP2.71
Rot. Bonds2

About (1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one

(1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one (PubChem CID 101153746) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is (1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one
PubChem CID101153746
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC Name(1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one
SMILESC/C=C(\Br)C(=O)[C@@H]1C(=O)C[C@H]2CC[C@@H]1S2
InChIInChI=1S/C11H13BrO2S/c1-2-7(12)11(14)10-8(13)5-6-3-4-9(10)15-6/h2,6,9-10H,3-5H2,1H3/b7-2-/t6-,9+,10-/m1/s1
InChIKeyOINZTMWMUPEQMN-TUKLPEKNSA-N
XLogP2.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-8-thiabicyclo[3.2.1]octan-3-one
CID 10877220
3-acetyl-2-hydroxy-6-methylthian-4-one
CID 139890639
2-(8-thiabicyclo[3.2.1]octan-3-ylidene)acetic acid
CID 171951528
3-oxocyclobutane-1,2-dicarboxylic acid
CID 135394914
(5R,6S,8S,9S,10R,13S,14S,17S)-6-bromo-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 70355355
(8S,9S,10R,13S,14S,17S)-6-bromo-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 70355358
4-methylcyclohexene-1,2-dicarbonyl bromide
CID 139716359
(4S,5R,8R,9S,10R,13S,14S,17S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 99571796
(5S)-4-bromo-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 2748147
(8R,9S,10R,13S,14S)-17-hydroxy-4,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57346149
(E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
CID 23338039
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one (CID 101153746) is (1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one is C/C=C(\Br)C(=O)[C@@H]1C(=O)C[C@H]2CC[C@@H]1S2.
What is the InChIKey of (1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one?
The InChIKey is OINZTMWMUPEQMN-TUKLPEKNSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-2-7(12)11(14)10-8(13)5-6-3-4-9(10)15-6/h2,6,9-10H,3-5H2,1H3/b7-2-/t6-,9+,10-/m1/s1.
What are the key properties of (1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one?
(1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one has a molecular weight of 289.19 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[(Z)-2-bromobut-2-enoyl]-8-thiabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 101153746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).