2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol

C18H19BrOS — CID 79218191

IUPAC2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
SMILESOCC(Cc1ccccc1Br)CC1CSc2ccccc21
InChIInChI=1S/C18H19BrOS/c19-17-7-3-1-5-14(17)9-13(11-20)10-15-12-21-18-8-4-2-6-16(15)18/h1-8,13,15,20H,9-12H2
InChIKeyBKPWRNJQRMVMCB-UHFFFAOYSA-N
MW363.32 g/mol
LogP4.88
Rot. Bonds5

About 2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol

2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol (PubChem CID 79218191) has the molecular formula C18H19BrOS and a molecular weight of 363.32 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
PubChem CID79218191
Molecular FormulaC18H19BrOS
Molecular Weight363.32 g/mol
Exact Mass362.03
IUPAC Name2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
SMILESOCC(Cc1ccccc1Br)CC1CSc2ccccc21
InChIInChI=1S/C18H19BrOS/c19-17-7-3-1-5-14(17)9-13(11-20)10-15-12-21-18-8-4-2-6-16(15)18/h1-8,13,15,20H,9-12H2
InChIKeyBKPWRNJQRMVMCB-UHFFFAOYSA-N
XLogP4.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol?
The IUPAC name of 2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol (CID 79218191) is 2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol is OCC(Cc1ccccc1Br)CC1CSc2ccccc21.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol?
The InChIKey is BKPWRNJQRMVMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrOS/c19-17-7-3-1-5-14(17)9-13(11-20)10-15-12-21-18-8-4-2-6-16(15)18/h1-8,13,15,20H,9-12H2.
What are the key properties of 2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol?
2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol has a molecular weight of 363.32 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol is sourced from PubChem (CID 79218191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).