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

C11H21ClO2S — CID 63195635

IUPAC1-chloro-2-(3-methylsulfonylpropyl)cycloheptane
SMILESCS(=O)(=O)CCCC1CCCCCC1Cl
InChIInChI=1S/C11H21ClO2S/c1-15(13,14)9-5-7-10-6-3-2-4-8-11(10)12/h10-11H,2-9H2,1H3
InChIKeyMQVWGCHSKPTWDL-UHFFFAOYSA-N
MW252.81 g/mol
LogP3.00
Rot. Bonds4

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

1-chloro-2-(3-methylsulfonylpropyl)cycloheptane (PubChem CID 63195635) has the molecular formula C11H21ClO2S and a molecular weight of 252.81 g/mol. Its IUPAC name is 1-chloro-2-(3-methylsulfonylpropyl)cycloheptane.

Molecular Properties

Compound Name1-chloro-2-(3-methylsulfonylpropyl)cycloheptane
PubChem CID63195635
Molecular FormulaC11H21ClO2S
Molecular Weight252.81 g/mol
Exact Mass252.10
IUPAC Name1-chloro-2-(3-methylsulfonylpropyl)cycloheptane
SMILESCS(=O)(=O)CCCC1CCCCCC1Cl
InChIInChI=1S/C11H21ClO2S/c1-15(13,14)9-5-7-10-6-3-2-4-8-11(10)12/h10-11H,2-9H2,1H3
InChIKeyMQVWGCHSKPTWDL-UHFFFAOYSA-N
XLogP3.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.81
LogP ≤ 53.00
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

2-(3-methylsulfonylpropyl)cycloheptan-1-ol
CID 63196152
2-(3-methylsulfonylpropyl)cyclohexan-1-amine
CID 63191344
1-chloro-4-ethyl-2-(3-methylsulfonylpropyl)cyclohexane
CID 63195682
1-chloro-2-(2-propan-2-ylsulfonylethyl)cyclohexane
CID 106729081
2-methyl-N-[[2-(3-methylsulfonylpropyl)cyclohexyl]methyl]propan-1-amine
CID 81024941
N-[[2-(3-methylsulfonylpropyl)cyclopentyl]methyl]ethanamine
CID 81034800
1-chloro-2-(3-methylbutyl)cycloheptane
CID 63459310
7-methylsulfonylheptylsulfonylcyclohexane
CID 166839040
2-(2-chlorocyclohexyl)ethanamine
CID 53423115
2-[(1R,2S)-2-chlorocyclohexyl]ethanamine
CID 97304641
1-cyclohexyl-6-methylsulfonylhexan-3-one
CID 114965014
1-chloro-3-(2-methylsulfonylethyl)cycloheptane
CID 64507071

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(3-methylsulfonylpropyl)cycloheptane?
The IUPAC name of 1-chloro-2-(3-methylsulfonylpropyl)cycloheptane (CID 63195635) is 1-chloro-2-(3-methylsulfonylpropyl)cycloheptane.
What is the SMILES notation for 1-chloro-2-(3-methylsulfonylpropyl)cycloheptane?
The canonical SMILES for 1-chloro-2-(3-methylsulfonylpropyl)cycloheptane is CS(=O)(=O)CCCC1CCCCCC1Cl.
What is the InChIKey of 1-chloro-2-(3-methylsulfonylpropyl)cycloheptane?
The InChIKey is MQVWGCHSKPTWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO2S/c1-15(13,14)9-5-7-10-6-3-2-4-8-11(10)12/h10-11H,2-9H2,1H3.
What are the key properties of 1-chloro-2-(3-methylsulfonylpropyl)cycloheptane?
1-chloro-2-(3-methylsulfonylpropyl)cycloheptane has a molecular weight of 252.81 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(3-methylsulfonylpropyl)cycloheptane is sourced from PubChem (CID 63195635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).