(2S,3R,4S)-4-bromoheptane-2,3-diol

C7H15BrO2 — CID 641242

IUPAC(2S,3R,4S)-4-bromoheptane-2,3-diol
SMILESCCC[C@H](Br)[C@H](O)[C@H](C)O
InChIInChI=1S/C7H15BrO2/c1-3-4-6(8)7(10)5(2)9/h5-7,9-10H,3-4H2,1-2H3/t5-,6-,7+/m0/s1
InChIKeyBUHBFMQZYYTJLX-LYFYHCNISA-N
MW211.10 g/mol
LogP1.29
Rot. Bonds4

About (2S,3R,4S)-4-bromoheptane-2,3-diol

(2S,3R,4S)-4-bromoheptane-2,3-diol (PubChem CID 641242) has the molecular formula C7H15BrO2 and a molecular weight of 211.10 g/mol. Its IUPAC name is (2S,3R,4S)-4-bromoheptane-2,3-diol.

Molecular Properties

Compound Name(2S,3R,4S)-4-bromoheptane-2,3-diol
PubChem CID641242
Molecular FormulaC7H15BrO2
Molecular Weight211.10 g/mol
Exact Mass210.03
IUPAC Name(2S,3R,4S)-4-bromoheptane-2,3-diol
SMILESCCC[C@H](Br)[C@H](O)[C@H](C)O
InChIInChI=1S/C7H15BrO2/c1-3-4-6(8)7(10)5(2)9/h5-7,9-10H,3-4H2,1-2H3/t5-,6-,7+/m0/s1
InChIKeyBUHBFMQZYYTJLX-LYFYHCNISA-N
XLogP1.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.10
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R,4S)-4-bromoheptane-2,3-diol 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 (2S,3R,4S)-4-bromoheptane-2,3-diol?
The IUPAC name of (2S,3R,4S)-4-bromoheptane-2,3-diol (CID 641242) is (2S,3R,4S)-4-bromoheptane-2,3-diol.
What is the SMILES notation for (2S,3R,4S)-4-bromoheptane-2,3-diol?
The canonical SMILES for (2S,3R,4S)-4-bromoheptane-2,3-diol is CCC[C@H](Br)[C@H](O)[C@H](C)O.
What is the InChIKey of (2S,3R,4S)-4-bromoheptane-2,3-diol?
The InChIKey is BUHBFMQZYYTJLX-LYFYHCNISA-N. The full InChI is InChI=1S/C7H15BrO2/c1-3-4-6(8)7(10)5(2)9/h5-7,9-10H,3-4H2,1-2H3/t5-,6-,7+/m0/s1.
What are the key properties of (2S,3R,4S)-4-bromoheptane-2,3-diol?
(2S,3R,4S)-4-bromoheptane-2,3-diol has a molecular weight of 211.10 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-bromoheptane-2,3-diol is sourced from PubChem (CID 641242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).