(1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol

C17H17BrO3S — CID 134927869

IUPAC(1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol
SMILESCC1(O)OO[C@@](C)(CSc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C17H17BrO3S/c1-16(11-22-13-9-7-12(18)8-10-13)14-5-3-4-6-15(14)17(2,19)21-20-16/h3-10,19H,11H2,1-2H3/t16-,17?/m0/s1
InChIKeyDGHRGCUGSYUSBA-BHWOMJMDSA-N
MW381.29 g/mol
LogP4.58
Rot. Bonds3

About (1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol

(1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol (PubChem CID 134927869) has the molecular formula C17H17BrO3S and a molecular weight of 381.29 g/mol. Its IUPAC name is (1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol.

Molecular Properties

Compound Name(1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol
PubChem CID134927869
Molecular FormulaC17H17BrO3S
Molecular Weight381.29 g/mol
Exact Mass380.01
IUPAC Name(1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol
SMILESCC1(O)OO[C@@](C)(CSc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C17H17BrO3S/c1-16(11-22-13-9-7-12(18)8-10-13)14-5-3-4-6-15(14)17(2,19)21-20-16/h3-10,19H,11H2,1-2H3/t16-,17?/m0/s1
InChIKeyDGHRGCUGSYUSBA-BHWOMJMDSA-N
XLogP4.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol?
The IUPAC name of (1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol (CID 134927869) is (1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol.
What is the SMILES notation for (1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol?
The canonical SMILES for (1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol is CC1(O)OO[C@@](C)(CSc2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of (1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol?
The InChIKey is DGHRGCUGSYUSBA-BHWOMJMDSA-N. The full InChI is InChI=1S/C17H17BrO3S/c1-16(11-22-13-9-7-12(18)8-10-13)14-5-3-4-6-15(14)17(2,19)21-20-16/h3-10,19H,11H2,1-2H3/t16-,17?/m0/s1.
What are the key properties of (1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol?
(1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol has a molecular weight of 381.29 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4-bromophenyl)sulfanylmethyl]-1,4-dimethyl-2,3-benzodioxin-4-ol is sourced from PubChem (CID 134927869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).