3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene

C10H14Cl2S — CID 131020474

IUPAC3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene
SMILESClC1(Cl)CC1CSC1C=CCCC1
InChIInChI=1S/C10H14Cl2S/c11-10(12)6-8(10)7-13-9-4-2-1-3-5-9/h2,4,8-9H,1,3,5-7H2
InChIKeyLPXRUVXARWWYQU-UHFFFAOYSA-N
MW237.19 g/mol
LogP4.02
Rot. Bonds3

About 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene

3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene (PubChem CID 131020474) has the molecular formula C10H14Cl2S and a molecular weight of 237.19 g/mol. Its IUPAC name is 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene.

Molecular Properties

Compound Name3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene
PubChem CID131020474
Molecular FormulaC10H14Cl2S
Molecular Weight237.19 g/mol
Exact Mass236.02
IUPAC Name3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene
SMILESClC1(Cl)CC1CSC1C=CCCC1
InChIInChI=1S/C10H14Cl2S/c11-10(12)6-8(10)7-13-9-4-2-1-3-5-9/h2,4,8-9H,1,3,5-7H2
InChIKeyLPXRUVXARWWYQU-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene?
The IUPAC name of 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene (CID 131020474) is 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene.
What is the SMILES notation for 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene?
The canonical SMILES for 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene is ClC1(Cl)CC1CSC1C=CCCC1.
What is the InChIKey of 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene?
The InChIKey is LPXRUVXARWWYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2S/c11-10(12)6-8(10)7-13-9-4-2-1-3-5-9/h2,4,8-9H,1,3,5-7H2.
What are the key properties of 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene?
3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene has a molecular weight of 237.19 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dichlorocyclopropyl)methylsulfanyl]cyclohexene is sourced from PubChem (CID 131020474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).