4-chloro-3-methyl-1-propylsulfonylpentane

C9H19ClO2S — CID 106729085

IUPAC4-chloro-3-methyl-1-propylsulfonylpentane
SMILESCCCS(=O)(=O)CCC(C)C(C)Cl
InChIInChI=1S/C9H19ClO2S/c1-4-6-13(11,12)7-5-8(2)9(3)10/h8-9H,4-7H2,1-3H3
InChIKeyCBXKJOUJKZDDOA-UHFFFAOYSA-N
MW226.77 g/mol
LogP2.46
Rot. Bonds6

About 4-chloro-3-methyl-1-propylsulfonylpentane

4-chloro-3-methyl-1-propylsulfonylpentane (PubChem CID 106729085) has the molecular formula C9H19ClO2S and a molecular weight of 226.77 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-propylsulfonylpentane.

Molecular Properties

Compound Name4-chloro-3-methyl-1-propylsulfonylpentane
PubChem CID106729085
Molecular FormulaC9H19ClO2S
Molecular Weight226.77 g/mol
Exact Mass226.08
IUPAC Name4-chloro-3-methyl-1-propylsulfonylpentane
SMILESCCCS(=O)(=O)CCC(C)C(C)Cl
InChIInChI=1S/C9H19ClO2S/c1-4-6-13(11,12)7-5-8(2)9(3)10/h8-9H,4-7H2,1-3H3
InChIKeyCBXKJOUJKZDDOA-UHFFFAOYSA-N
XLogP2.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.77
LogP ≤ 52.46
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

5-chloro-1-ethylsulfonyl-4-methylhexane
CID 65095780
1-propylsulfonylpropane
CID 11709
1-bromo-2-methyl-4-propylsulfonylbutane
CID 106734589
4-methyl-6-propylsulfonylhexan-2-one
CID 106732166
N,2-dimethyl-4-propylsulfonylbutan-1-amine
CID 106729620
3-(1-chloroethyl)-1-ethylsulfonyl-4-methylpentane
CID 62915706
2,3-dimethyl-1-propylsulfonylbutane
CID 172857975
N,4-dimethyl-6-propylsulfonylhexan-2-amine
CID 106732347
1-(1-chloroethylsulfonyl)propane
CID 23323737
N-(2-chloroethyl)-N-(2-propylsulfonylethyl)propan-2-amine
CID 106730904
2-ethyl-4-propylsulfonylbutan-1-amine
CID 106729541
1-amino-4-propylsulfonylbutan-2-ol
CID 106734192

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-propylsulfonylpentane?
The IUPAC name of 4-chloro-3-methyl-1-propylsulfonylpentane (CID 106729085) is 4-chloro-3-methyl-1-propylsulfonylpentane.
What is the SMILES notation for 4-chloro-3-methyl-1-propylsulfonylpentane?
The canonical SMILES for 4-chloro-3-methyl-1-propylsulfonylpentane is CCCS(=O)(=O)CCC(C)C(C)Cl.
What is the InChIKey of 4-chloro-3-methyl-1-propylsulfonylpentane?
The InChIKey is CBXKJOUJKZDDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2S/c1-4-6-13(11,12)7-5-8(2)9(3)10/h8-9H,4-7H2,1-3H3.
What are the key properties of 4-chloro-3-methyl-1-propylsulfonylpentane?
4-chloro-3-methyl-1-propylsulfonylpentane has a molecular weight of 226.77 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-propylsulfonylpentane is sourced from PubChem (CID 106729085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).