(5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol

C11H13BrO3S — CID 90466999

IUPAC(5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol
SMILESO[C@@H]1COCOC[C@@H]1Sc1ccccc1Br
InChIInChI=1S/C11H13BrO3S/c12-8-3-1-2-4-10(8)16-11-6-15-7-14-5-9(11)13/h1-4,9,11,13H,5-7H2/t9-,11+/m1/s1
InChIKeyXBNKMOLENQHIDM-KOLCDFICSA-N
MW305.19 g/mol
LogP2.28
Rot. Bonds2

About (5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol

(5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol (PubChem CID 90466999) has the molecular formula C11H13BrO3S and a molecular weight of 305.19 g/mol. Its IUPAC name is (5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol.

Molecular Properties

Compound Name(5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol
PubChem CID90466999
Molecular FormulaC11H13BrO3S
Molecular Weight305.19 g/mol
Exact Mass303.98
IUPAC Name(5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol
SMILESO[C@@H]1COCOC[C@@H]1Sc1ccccc1Br
InChIInChI=1S/C11H13BrO3S/c12-8-3-1-2-4-10(8)16-11-6-15-7-14-5-9(11)13/h1-4,9,11,13H,5-7H2/t9-,11+/m1/s1
InChIKeyXBNKMOLENQHIDM-KOLCDFICSA-N
XLogP2.28
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol?
The IUPAC name of (5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol (CID 90466999) is (5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol.
What is the SMILES notation for (5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol?
The canonical SMILES for (5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol is O[C@@H]1COCOC[C@@H]1Sc1ccccc1Br.
What is the InChIKey of (5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol?
The InChIKey is XBNKMOLENQHIDM-KOLCDFICSA-N. The full InChI is InChI=1S/C11H13BrO3S/c12-8-3-1-2-4-10(8)16-11-6-15-7-14-5-9(11)13/h1-4,9,11,13H,5-7H2/t9-,11+/m1/s1.
What are the key properties of (5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol?
(5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol has a molecular weight of 305.19 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-(2-bromophenyl)sulfanyl-1,3-dioxepan-5-ol is sourced from PubChem (CID 90466999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).