4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol

C15H23BrOS — CID 15540936

IUPAC4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol
SMILESCCCC(O)(CCC)CCSc1ccc(Br)cc1
InChIInChI=1S/C15H23BrOS/c1-3-9-15(17,10-4-2)11-12-18-14-7-5-13(16)6-8-14/h5-8,17H,3-4,9-12H2,1-2H3
InChIKeyAMYMTPBATOOGIJ-UHFFFAOYSA-N
MW331.32 g/mol
LogP5.26
Rot. Bonds8

About 4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol

4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol (PubChem CID 15540936) has the molecular formula C15H23BrOS and a molecular weight of 331.32 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol
PubChem CID15540936
Molecular FormulaC15H23BrOS
Molecular Weight331.32 g/mol
Exact Mass330.07
IUPAC Name4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol
SMILESCCCC(O)(CCC)CCSc1ccc(Br)cc1
InChIInChI=1S/C15H23BrOS/c1-3-9-15(17,10-4-2)11-12-18-14-7-5-13(16)6-8-14/h5-8,17H,3-4,9-12H2,1-2H3
InChIKeyAMYMTPBATOOGIJ-UHFFFAOYSA-N
XLogP5.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.32
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-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 4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol?
The IUPAC name of 4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol (CID 15540936) is 4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol.
What is the SMILES notation for 4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol?
The canonical SMILES for 4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol is CCCC(O)(CCC)CCSc1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol?
The InChIKey is AMYMTPBATOOGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrOS/c1-3-9-15(17,10-4-2)11-12-18-14-7-5-13(16)6-8-14/h5-8,17H,3-4,9-12H2,1-2H3.
What are the key properties of 4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol?
4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol has a molecular weight of 331.32 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)sulfanylethyl]heptan-4-ol is sourced from PubChem (CID 15540936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).