[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid

C10H18BBrO3S — CID 159000571

IUPAC[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid
SMILES[2H]B(C)S.[3H]O[C@@H]1CC(C)=C[C@H](Br)[C@H]1OC(C)=O
InChIInChI=1S/C9H13BrO3.CH5BS/c1-5-3-7(10)9(8(12)4-5)13-6(2)11;1-2-3/h3,7-9,12H,4H2,1-2H3;2-3H,1H3/t7-,8+,9+;/m0./s1/i12T;2D
InChIKeyJRHFSFNYZXVKDR-RJIACKRTSA-N
MW312.05 g/mol
LogP1.71
Rot. Bonds2

About [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid

[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid (PubChem CID 159000571) has the molecular formula C10H18BBrO3S and a molecular weight of 312.05 g/mol. Its IUPAC name is [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid.

Molecular Properties

Compound Name[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid
PubChem CID159000571
Molecular FormulaC10H18BBrO3S
Molecular Weight312.05 g/mol
Exact Mass311.04
IUPAC Name[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid
SMILES[2H]B(C)S.[3H]O[C@@H]1CC(C)=C[C@H](Br)[C@H]1OC(C)=O
InChIInChI=1S/C9H13BrO3.CH5BS/c1-5-3-7(10)9(8(12)4-5)13-6(2)11;1-2-3/h3,7-9,12H,4H2,1-2H3;2-3H,1H3/t7-,8+,9+;/m0./s1/i12T;2D
InChIKeyJRHFSFNYZXVKDR-RJIACKRTSA-N
XLogP1.71
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.05
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(4Z)-8-acetyloxy-5-methylcyclooct-4-en-1-yl] acetate
CID 23092778
[(1S,4Z,8S)-8-acetyloxycyclooct-4-en-1-yl] acetate
CID 10867992
[(2R,3R)-3-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
CID 170177717
[(1R,2S,6R)-6-[[deuterio(tritio)boranyl]methylsulfanyloxy]-2-ethenyl-4-methylcyclohex-3-en-1-yl] acetate
CID 59076519
[(2E,6E,10E)-3,7,11-trimethylcyclotetradeca-2,6,10-trien-1-yl] acetate
CID 134735458
(4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl) acetate
CID 3314692
[(2S,3S,4R,5R)-4,5-diacetyloxy-6-bromo-2-methyloxan-3-yl] acetate
CID 11002676
[(1S,6S)-6-acetyl-3-methylcyclohex-3-en-1-yl] acetate
CID 11528517
[(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate
CID 46831543
(5-methyl-2,3-dihydrofuran-3-yl) acetate
CID 57066065
(4-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-8-yl) acetate
CID 163048624
(10-acetyloxy-6,14-dimethyl-2-tricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaenyl) acetate
CID 4055527

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid?
The IUPAC name of [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid (CID 159000571) is [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid.
What is the SMILES notation for [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid?
The canonical SMILES for [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid is [2H]B(C)S.[3H]O[C@@H]1CC(C)=C[C@H](Br)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid?
The InChIKey is JRHFSFNYZXVKDR-RJIACKRTSA-N. The full InChI is InChI=1S/C9H13BrO3.CH5BS/c1-5-3-7(10)9(8(12)4-5)13-6(2)11;1-2-3/h3,7-9,12H,4H2,1-2H3;2-3H,1H3/t7-,8+,9+;/m0./s1/i12T;2D.
What are the key properties of [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid?
[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid has a molecular weight of 312.05 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid is sourced from PubChem (CID 159000571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).