(3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran

C10H11BrO — CID 46944537

IUPAC(3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran
SMILESCc1cc2c(cc1Br)[C@H](C)CO2
InChIInChI=1S/C10H11BrO/c1-6-3-10-8(4-9(6)11)7(2)5-12-10/h3-4,7H,5H2,1-2H3/t7-/m1/s1
InChIKeyROTZMQDPVYKUJN-SSDOTTSWSA-N
MW227.10 g/mol
LogP3.25
Rot. Bonds

About (3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran

(3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran (PubChem CID 46944537) has the molecular formula C10H11BrO and a molecular weight of 227.10 g/mol. Its IUPAC name is (3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name(3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran
PubChem CID46944537
Molecular FormulaC10H11BrO
Molecular Weight227.10 g/mol
Exact Mass226.00
IUPAC Name(3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran
SMILESCc1cc2c(cc1Br)[C@H](C)CO2
InChIInChI=1S/C10H11BrO/c1-6-3-10-8(4-9(6)11)7(2)5-12-10/h3-4,7H,5H2,1-2H3/t7-/m1/s1
InChIKeyROTZMQDPVYKUJN-SSDOTTSWSA-N
XLogP3.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran?
The IUPAC name of (3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran (CID 46944537) is (3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for (3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for (3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran is Cc1cc2c(cc1Br)[C@H](C)CO2.
What is the InChIKey of (3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran?
The InChIKey is ROTZMQDPVYKUJN-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H11BrO/c1-6-3-10-8(4-9(6)11)7(2)5-12-10/h3-4,7H,5H2,1-2H3/t7-/m1/s1.
What are the key properties of (3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran?
(3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran has a molecular weight of 227.10 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-3,6-dimethyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 46944537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).