[(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene

C13H17Cl — CID 134980000

IUPAC[(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene
SMILESCC(C)[C@H]1[C@H](C)[C@@]1(Cl)c1ccccc1
InChIInChI=1S/C13H17Cl/c1-9(2)12-10(3)13(12,14)11-7-5-4-6-8-11/h4-10,12H,1-3H3/t10-,12-,13+/m0/s1
InChIKeyBHOKLELRKGXGHB-WCFLWFBJSA-N
MW208.73 g/mol
LogP4.04
Rot. Bonds2

About [(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene

[(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene (PubChem CID 134980000) has the molecular formula C13H17Cl and a molecular weight of 208.73 g/mol. Its IUPAC name is [(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene.

Molecular Properties

Compound Name[(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene
PubChem CID134980000
Molecular FormulaC13H17Cl
Molecular Weight208.73 g/mol
Exact Mass208.10
IUPAC Name[(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene
SMILESCC(C)[C@H]1[C@H](C)[C@@]1(Cl)c1ccccc1
InChIInChI=1S/C13H17Cl/c1-9(2)12-10(3)13(12,14)11-7-5-4-6-8-11/h4-10,12H,1-3H3/t10-,12-,13+/m0/s1
InChIKeyBHOKLELRKGXGHB-WCFLWFBJSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.73
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene 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 [(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene?
The IUPAC name of [(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene (CID 134980000) is [(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene.
What is the SMILES notation for [(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene?
The canonical SMILES for [(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene is CC(C)[C@H]1[C@H](C)[C@@]1(Cl)c1ccccc1.
What is the InChIKey of [(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene?
The InChIKey is BHOKLELRKGXGHB-WCFLWFBJSA-N. The full InChI is InChI=1S/C13H17Cl/c1-9(2)12-10(3)13(12,14)11-7-5-4-6-8-11/h4-10,12H,1-3H3/t10-,12-,13+/m0/s1.
What are the key properties of [(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene?
[(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene has a molecular weight of 208.73 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S)-1-chloro-2-methyl-3-propan-2-ylcyclopropyl]benzene is sourced from PubChem (CID 134980000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).