(3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride

C8H9Br2Cl3O — CID 88728532

IUPAC(3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCC1(C)C(C(=O)Cl)[C@@H]1[C@@H](Br)C(Cl)(Cl)Br
InChIInChI=1S/C8H9Br2Cl3O/c1-7(2)3(4(7)6(11)14)5(9)8(10,12)13/h3-5H,1-2H3/t3-,4?,5-/m1/s1
InChIKeyPTWUJNIBSWMQFA-MCZAYYIJSA-N
MW387.33 g/mol
LogP4.31
Rot. Bonds3

About (3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride

(3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride (PubChem CID 88728532) has the molecular formula C8H9Br2Cl3O and a molecular weight of 387.33 g/mol. Its IUPAC name is (3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride.

Molecular Properties

Compound Name(3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
PubChem CID88728532
Molecular FormulaC8H9Br2Cl3O
Molecular Weight387.33 g/mol
Exact Mass383.81
IUPAC Name(3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
SMILESCC1(C)C(C(=O)Cl)[C@@H]1[C@@H](Br)C(Cl)(Cl)Br
InChIInChI=1S/C8H9Br2Cl3O/c1-7(2)3(4(7)6(11)14)5(9)8(10,12)13/h3-5H,1-2H3/t3-,4?,5-/m1/s1
InChIKeyPTWUJNIBSWMQFA-MCZAYYIJSA-N
XLogP4.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride?
The IUPAC name of (3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride (CID 88728532) is (3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride.
What is the SMILES notation for (3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride?
The canonical SMILES for (3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride is CC1(C)C(C(=O)Cl)[C@@H]1[C@@H](Br)C(Cl)(Cl)Br.
What is the InChIKey of (3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride?
The InChIKey is PTWUJNIBSWMQFA-MCZAYYIJSA-N. The full InChI is InChI=1S/C8H9Br2Cl3O/c1-7(2)3(4(7)6(11)14)5(9)8(10,12)13/h3-5H,1-2H3/t3-,4?,5-/m1/s1.
What are the key properties of (3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride?
(3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride has a molecular weight of 387.33 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1,2-dibromo-2,2-dichloroethyl]-2,2-dimethylcyclopropane-1-carbonyl chloride is sourced from PubChem (CID 88728532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).