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

C10H19ClO2S — CID 64507071

IUPAC1-chloro-3-(2-methylsulfonylethyl)cycloheptane
SMILESCS(=O)(=O)CCC1CCCCC(Cl)C1
InChIInChI=1S/C10H19ClO2S/c1-14(12,13)7-6-9-4-2-3-5-10(11)8-9/h9-10H,2-8H2,1H3
InChIKeyJVRIPFHDHVKVPW-UHFFFAOYSA-N
MW238.78 g/mol
LogP2.61
Rot. Bonds3

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

1-chloro-3-(2-methylsulfonylethyl)cycloheptane (PubChem CID 64507071) has the molecular formula C10H19ClO2S and a molecular weight of 238.78 g/mol. Its IUPAC name is 1-chloro-3-(2-methylsulfonylethyl)cycloheptane.

Molecular Properties

Compound Name1-chloro-3-(2-methylsulfonylethyl)cycloheptane
PubChem CID64507071
Molecular FormulaC10H19ClO2S
Molecular Weight238.78 g/mol
Exact Mass238.08
IUPAC Name1-chloro-3-(2-methylsulfonylethyl)cycloheptane
SMILESCS(=O)(=O)CCC1CCCCC(Cl)C1
InChIInChI=1S/C10H19ClO2S/c1-14(12,13)7-6-9-4-2-3-5-10(11)8-9/h9-10H,2-8H2,1H3
InChIKeyJVRIPFHDHVKVPW-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.78
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-tert-butylsulfonylethyl)-3-chlorocycloheptane
CID 106732503
1-chloro-3-(2-propylsulfonylethyl)cyclohexane
CID 106732493
1-chloro-3-(2-cyclohexylethyl)cyclohexane
CID 54510077
1-chloro-3-propylcyclohexane
CID 64516368
3-(2-methylsulfonylethyl)cyclopentan-1-ol
CID 64513199
1-chloro-3-octylcycloheptane
CID 64508409
1-chloro-3-(cyclopentylmethyl)cyclohexane
CID 64515899
1-cyclohexyl-5-methylsulfonylpentan-3-amine
CID 115848165
1-cyclohexyl-6-methylsulfonylhexan-3-one
CID 114965014
3-(2-methylsulfonylethylsulfinyl)propylcyclopentane
CID 75382392
1-but-2-ynyl-3-chlorocycloheptane
CID 64506839
N-[(3-chlorocyclohexyl)methyl]-1-cyclohexylmethanesulfonamide
CID 114148320

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methylsulfonylethyl)cycloheptane?
The IUPAC name of 1-chloro-3-(2-methylsulfonylethyl)cycloheptane (CID 64507071) is 1-chloro-3-(2-methylsulfonylethyl)cycloheptane.
What is the SMILES notation for 1-chloro-3-(2-methylsulfonylethyl)cycloheptane?
The canonical SMILES for 1-chloro-3-(2-methylsulfonylethyl)cycloheptane is CS(=O)(=O)CCC1CCCCC(Cl)C1.
What is the InChIKey of 1-chloro-3-(2-methylsulfonylethyl)cycloheptane?
The InChIKey is JVRIPFHDHVKVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO2S/c1-14(12,13)7-6-9-4-2-3-5-10(11)8-9/h9-10H,2-8H2,1H3.
What are the key properties of 1-chloro-3-(2-methylsulfonylethyl)cycloheptane?
1-chloro-3-(2-methylsulfonylethyl)cycloheptane has a molecular weight of 238.78 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methylsulfonylethyl)cycloheptane is sourced from PubChem (CID 64507071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).