(E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one

C16H22BrNO3S — CID 100966904

IUPAC(E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one
SMILESC/C=C/[C@H](O)[C@@H](Br)C(=O)N1C(=S)OC2CC3CCC21C3(C)C
InChIInChI=1S/C16H22BrNO3S/c1-4-5-10(19)12(17)13(20)18-14(22)21-11-8-9-6-7-16(11,18)15(9,2)3/h4-5,9-12,19H,6-8H2,1-3H3/b5-4+/t9?,10-,11?,12+,16?/m0/s1
InChIKeyHZQNHXVKABKHHS-CMFZQLRUSA-N
MW388.33 g/mol
LogP2.78
Rot. Bonds3

About (E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one

(E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one (PubChem CID 100966904) has the molecular formula C16H22BrNO3S and a molecular weight of 388.33 g/mol. Its IUPAC name is (E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one.

Molecular Properties

Compound Name(E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one
PubChem CID100966904
Molecular FormulaC16H22BrNO3S
Molecular Weight388.33 g/mol
Exact Mass387.05
IUPAC Name(E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one
SMILESC/C=C/[C@H](O)[C@@H](Br)C(=O)N1C(=S)OC2CC3CCC21C3(C)C
InChIInChI=1S/C16H22BrNO3S/c1-4-5-10(19)12(17)13(20)18-14(22)21-11-8-9-6-7-16(11,18)15(9,2)3/h4-5,9-12,19H,6-8H2,1-3H3/b5-4+/t9?,10-,11?,12+,16?/m0/s1
InChIKeyHZQNHXVKABKHHS-CMFZQLRUSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one?
The IUPAC name of (E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one (CID 100966904) is (E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one.
What is the SMILES notation for (E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one?
The canonical SMILES for (E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one is C/C=C/[C@H](O)[C@@H](Br)C(=O)N1C(=S)OC2CC3CCC21C3(C)C.
What is the InChIKey of (E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one?
The InChIKey is HZQNHXVKABKHHS-CMFZQLRUSA-N. The full InChI is InChI=1S/C16H22BrNO3S/c1-4-5-10(19)12(17)13(20)18-14(22)21-11-8-9-6-7-16(11,18)15(9,2)3/h4-5,9-12,19H,6-8H2,1-3H3/b5-4+/t9?,10-,11?,12+,16?/m0/s1.
What are the key properties of (E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one?
(E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one has a molecular weight of 388.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3S)-2-bromo-1-(10,10-dimethyl-3-sulfanylidene-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl)-3-hydroxyhex-4-en-1-one is sourced from PubChem (CID 100966904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).