3-chloro-1-(2-methylsulfonylethyl)cycloheptene

C10H17ClO2S — CID 107384086

IUPAC3-chloro-1-(2-methylsulfonylethyl)cycloheptene
SMILESCS(=O)(=O)CCC1=CC(Cl)CCCC1
InChIInChI=1S/C10H17ClO2S/c1-14(12,13)7-6-9-4-2-3-5-10(11)8-9/h8,10H,2-7H2,1H3
InChIKeyYZLTYYWHGNAANT-UHFFFAOYSA-N
MW236.76 g/mol
LogP2.53
Rot. Bonds3

About 3-chloro-1-(2-methylsulfonylethyl)cycloheptene

3-chloro-1-(2-methylsulfonylethyl)cycloheptene (PubChem CID 107384086) has the molecular formula C10H17ClO2S and a molecular weight of 236.76 g/mol. Its IUPAC name is 3-chloro-1-(2-methylsulfonylethyl)cycloheptene.

Molecular Properties

Compound Name3-chloro-1-(2-methylsulfonylethyl)cycloheptene
PubChem CID107384086
Molecular FormulaC10H17ClO2S
Molecular Weight236.76 g/mol
Exact Mass236.06
IUPAC Name3-chloro-1-(2-methylsulfonylethyl)cycloheptene
SMILESCS(=O)(=O)CCC1=CC(Cl)CCCC1
InChIInChI=1S/C10H17ClO2S/c1-14(12,13)7-6-9-4-2-3-5-10(11)8-9/h8,10H,2-7H2,1H3
InChIKeyYZLTYYWHGNAANT-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.76
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-1-(2-methylsulfonylethyl)cycloheptene?
The IUPAC name of 3-chloro-1-(2-methylsulfonylethyl)cycloheptene (CID 107384086) is 3-chloro-1-(2-methylsulfonylethyl)cycloheptene.
What is the SMILES notation for 3-chloro-1-(2-methylsulfonylethyl)cycloheptene?
The canonical SMILES for 3-chloro-1-(2-methylsulfonylethyl)cycloheptene is CS(=O)(=O)CCC1=CC(Cl)CCCC1.
What is the InChIKey of 3-chloro-1-(2-methylsulfonylethyl)cycloheptene?
The InChIKey is YZLTYYWHGNAANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO2S/c1-14(12,13)7-6-9-4-2-3-5-10(11)8-9/h8,10H,2-7H2,1H3.
What are the key properties of 3-chloro-1-(2-methylsulfonylethyl)cycloheptene?
3-chloro-1-(2-methylsulfonylethyl)cycloheptene has a molecular weight of 236.76 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-methylsulfonylethyl)cycloheptene is sourced from PubChem (CID 107384086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).