3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one

C11H21ClO3S — CID 106729211

IUPAC3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one
SMILESCC(=O)C(CCCl)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H21ClO3S/c1-9(13)10(5-7-12)6-8-16(14,15)11(2,3)4/h10H,5-8H2,1-4H3
InChIKeyQTADCMJWZHDJGT-UHFFFAOYSA-N
MW268.81 g/mol
LogP2.42
Rot. Bonds6

About 3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one

3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one (PubChem CID 106729211) has the molecular formula C11H21ClO3S and a molecular weight of 268.81 g/mol. Its IUPAC name is 3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one.

Molecular Properties

Compound Name3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one
PubChem CID106729211
Molecular FormulaC11H21ClO3S
Molecular Weight268.81 g/mol
Exact Mass268.09
IUPAC Name3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one
SMILESCC(=O)C(CCCl)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H21ClO3S/c1-9(13)10(5-7-12)6-8-16(14,15)11(2,3)4/h10H,5-8H2,1-4H3
InChIKeyQTADCMJWZHDJGT-UHFFFAOYSA-N
XLogP2.42
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloroethyl)-7-methyloctan-2-one
CID 103344167
3-(2-chloroethyl)-5-[(2-methylpropan-2-yl)oxy]pentan-2-one
CID 103344143
2-(2-tert-butylsulfonylethyl)pentanoic acid
CID 106727777
3-(2-chloroethyl)-6-methoxyhexan-2-one
CID 103344104
2-(2-aminoethyl)-4-tert-butylsulfonylbutanoic acid
CID 106736073
4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid
CID 106736002
2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid
CID 106727780
3-(2-chloroethyl)-5-propan-2-yloxypentan-2-one
CID 103344126
dichloromethane;3,5-dichloropentan-2-one
CID 174884835
N-(2-tert-butylsulfonylethyl)-1-chloro-4-methylpentan-3-amine
CID 106353871
4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)-2-methylbutane
CID 106734842
3-(2-chloroethyl)-5-(2-methoxyethoxy)pentan-2-one
CID 103344233

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one?
The IUPAC name of 3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one (CID 106729211) is 3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one.
What is the SMILES notation for 3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one?
The canonical SMILES for 3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one is CC(=O)C(CCCl)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one?
The InChIKey is QTADCMJWZHDJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21ClO3S/c1-9(13)10(5-7-12)6-8-16(14,15)11(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of 3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one?
3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one has a molecular weight of 268.81 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one is sourced from PubChem (CID 106729211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).