3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol

C9H8Cl2S — CID 124636072

IUPAC3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol
SMILESSc1cccc([C@H]2CC2(Cl)Cl)c1
InChIInChI=1S/C9H8Cl2S/c10-9(11)5-8(9)6-2-1-3-7(12)4-6/h1-4,8,12H,5H2/t8-/m1/s1
InChIKeyRNVFOBQNTIXCLU-MRVPVSSYSA-N
MW219.14 g/mol
LogP3.64
Rot. Bonds1

About 3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol

3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol (PubChem CID 124636072) has the molecular formula C9H8Cl2S and a molecular weight of 219.14 g/mol. Its IUPAC name is 3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol.

Molecular Properties

Compound Name3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol
PubChem CID124636072
Molecular FormulaC9H8Cl2S
Molecular Weight219.14 g/mol
Exact Mass217.97
IUPAC Name3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol
SMILESSc1cccc([C@H]2CC2(Cl)Cl)c1
InChIInChI=1S/C9H8Cl2S/c10-9(11)5-8(9)6-2-1-3-7(12)4-6/h1-4,8,12H,5H2/t8-/m1/s1
InChIKeyRNVFOBQNTIXCLU-MRVPVSSYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol?
The IUPAC name of 3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol (CID 124636072) is 3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol.
What is the SMILES notation for 3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol?
The canonical SMILES for 3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol is Sc1cccc([C@H]2CC2(Cl)Cl)c1.
What is the InChIKey of 3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol?
The InChIKey is RNVFOBQNTIXCLU-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8Cl2S/c10-9(11)5-8(9)6-2-1-3-7(12)4-6/h1-4,8,12H,5H2/t8-/m1/s1.
What are the key properties of 3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol?
3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol has a molecular weight of 219.14 g/mol, XLogP of 3.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2,2-dichlorocyclopropyl]benzenethiol is sourced from PubChem (CID 124636072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).