1-chloro-5-(2-methylpropylsulfonyl)pentane

C9H19ClO2S — CID 43444500

IUPAC1-chloro-5-(2-methylpropylsulfonyl)pentane
SMILESCC(C)CS(=O)(=O)CCCCCCl
InChIInChI=1S/C9H19ClO2S/c1-9(2)8-13(11,12)7-5-3-4-6-10/h9H,3-8H2,1-2H3
InChIKeyQYRSJCUTNHABGS-UHFFFAOYSA-N
MW226.77 g/mol
LogP2.47
Rot. Bonds7

About 1-chloro-5-(2-methylpropylsulfonyl)pentane

1-chloro-5-(2-methylpropylsulfonyl)pentane (PubChem CID 43444500) has the molecular formula C9H19ClO2S and a molecular weight of 226.77 g/mol. Its IUPAC name is 1-chloro-5-(2-methylpropylsulfonyl)pentane.

Molecular Properties

Compound Name1-chloro-5-(2-methylpropylsulfonyl)pentane
PubChem CID43444500
Molecular FormulaC9H19ClO2S
Molecular Weight226.77 g/mol
Exact Mass226.08
IUPAC Name1-chloro-5-(2-methylpropylsulfonyl)pentane
SMILESCC(C)CS(=O)(=O)CCCCCCl
InChIInChI=1S/C9H19ClO2S/c1-9(2)8-13(11,12)7-5-3-4-6-10/h9H,3-8H2,1-2H3
InChIKeyQYRSJCUTNHABGS-UHFFFAOYSA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-9-(2-methylpropylsulfonyl)nonane
CID 105343521
1-bromo-4-(2-methylpropylsulfonyl)butane
CID 43444502
1-chloro-5-propan-2-ylsulfonylpentane
CID 60872499
3-(2-methylpropylsulfonyl)propan-1-amine
CID 43444510
1-chloro-5-(3-methylbutan-2-ylsulfonyl)pentane
CID 107747028
1-chloro-4-(2-methylsulfonylethylsulfonyl)butane
CID 63658641
1-chloro-6-(3-methoxypropylsulfonyl)hexane
CID 63857365
2-(2-methylpropylsulfonyl)ethanol
CID 22979545
1-(chloromethylsulfonyl)octane
CID 4612846
N-[2-(2-methylpropylsulfonyl)ethyl]hexan-1-amine
CID 106512908
1-chlorooctane;sulfuryl dichloride
CID 174404842
1,6-bis(ethylsulfonyl)hexane
CID 54565943

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(2-methylpropylsulfonyl)pentane?
The IUPAC name of 1-chloro-5-(2-methylpropylsulfonyl)pentane (CID 43444500) is 1-chloro-5-(2-methylpropylsulfonyl)pentane.
What is the SMILES notation for 1-chloro-5-(2-methylpropylsulfonyl)pentane?
The canonical SMILES for 1-chloro-5-(2-methylpropylsulfonyl)pentane is CC(C)CS(=O)(=O)CCCCCCl.
What is the InChIKey of 1-chloro-5-(2-methylpropylsulfonyl)pentane?
The InChIKey is QYRSJCUTNHABGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2S/c1-9(2)8-13(11,12)7-5-3-4-6-10/h9H,3-8H2,1-2H3.
What are the key properties of 1-chloro-5-(2-methylpropylsulfonyl)pentane?
1-chloro-5-(2-methylpropylsulfonyl)pentane has a molecular weight of 226.77 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(2-methylpropylsulfonyl)pentane is sourced from PubChem (CID 43444500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).