3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane

C10H20Cl2O2S — CID 79446954

IUPAC3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane
SMILESCCS(=O)(=O)CCC(CCl)(CCl)C(C)C
InChIInChI=1S/C10H20Cl2O2S/c1-4-15(13,14)6-5-10(7-11,8-12)9(2)3/h9H,4-8H2,1-3H3
InChIKeyMYFWKWIWDWNNMO-UHFFFAOYSA-N
MW275.24 g/mol
LogP2.93
Rot. Bonds7

About 3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane

3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane (PubChem CID 79446954) has the molecular formula C10H20Cl2O2S and a molecular weight of 275.24 g/mol. Its IUPAC name is 3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane.

Molecular Properties

Compound Name3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane
PubChem CID79446954
Molecular FormulaC10H20Cl2O2S
Molecular Weight275.24 g/mol
Exact Mass274.06
IUPAC Name3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane
SMILESCCS(=O)(=O)CCC(CCl)(CCl)C(C)C
InChIInChI=1S/C10H20Cl2O2S/c1-4-15(13,14)6-5-10(7-11,8-12)9(2)3/h9H,4-8H2,1-3H3
InChIKeyMYFWKWIWDWNNMO-UHFFFAOYSA-N
XLogP2.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane?
The IUPAC name of 3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane (CID 79446954) is 3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane.
What is the SMILES notation for 3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane?
The canonical SMILES for 3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane is CCS(=O)(=O)CCC(CCl)(CCl)C(C)C.
What is the InChIKey of 3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane?
The InChIKey is MYFWKWIWDWNNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20Cl2O2S/c1-4-15(13,14)6-5-10(7-11,8-12)9(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane?
3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane has a molecular weight of 275.24 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(chloromethyl)-1-ethylsulfonyl-4-methylpentane is sourced from PubChem (CID 79446954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).