1-(1-chloroethylsulfonyl)propane

C5H11ClO2S — CID 23323737

IUPAC1-(1-chloroethylsulfonyl)propane
SMILESCCCS(=O)(=O)C(C)Cl
InChIInChI=1S/C5H11ClO2S/c1-3-4-9(7,8)5(2)6/h5H,3-4H2,1-2H3
InChIKeyANBNTZWOKMOCOB-UHFFFAOYSA-N
MW170.66 g/mol
LogP1.40
Rot. Bonds3

About 1-(1-chloroethylsulfonyl)propane

1-(1-chloroethylsulfonyl)propane (PubChem CID 23323737) has the molecular formula C5H11ClO2S and a molecular weight of 170.66 g/mol. Its IUPAC name is 1-(1-chloroethylsulfonyl)propane.

Molecular Properties

Compound Name1-(1-chloroethylsulfonyl)propane
PubChem CID23323737
Molecular FormulaC5H11ClO2S
Molecular Weight170.66 g/mol
Exact Mass170.02
IUPAC Name1-(1-chloroethylsulfonyl)propane
SMILESCCCS(=O)(=O)C(C)Cl
InChIInChI=1S/C5H11ClO2S/c1-3-4-9(7,8)5(2)6/h5H,3-4H2,1-2H3
InChIKeyANBNTZWOKMOCOB-UHFFFAOYSA-N
XLogP1.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.66
LogP ≤ 51.40
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

1-[(1R)-1-chloroethyl]sulfonylbutane
CID 94036808
(1R)-1-chloro-1-ethylsulfonylethane
CID 94036814
1-chloro-1-(2-chloroethylsulfonyl)ethane
CID 118209400
2-propylsulfonylpropan-1-amine
CID 64697615
(2S)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-propylsulfonylpropan-1-one
CID 95326181
4-chloro-3-methyl-1-propylsulfonylpentane
CID 106729085
N-methyl-4-propylsulfonylpentan-2-amine
CID 64703585
2-(1-chloroethylsulfonyl)acetamide
CID 88671106
N-(2-propylsulfonylpropyl)pentan-3-amine
CID 106513322
1-propylsulfonylpropane
CID 11709
1-chloro-1-ethylsulfonylbutane
CID 90481892
1-chloropropan-1-amine;propane-1-sulfonic acid
CID 174734395

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethylsulfonyl)propane?
The IUPAC name of 1-(1-chloroethylsulfonyl)propane (CID 23323737) is 1-(1-chloroethylsulfonyl)propane.
What is the SMILES notation for 1-(1-chloroethylsulfonyl)propane?
The canonical SMILES for 1-(1-chloroethylsulfonyl)propane is CCCS(=O)(=O)C(C)Cl.
What is the InChIKey of 1-(1-chloroethylsulfonyl)propane?
The InChIKey is ANBNTZWOKMOCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO2S/c1-3-4-9(7,8)5(2)6/h5H,3-4H2,1-2H3.
What are the key properties of 1-(1-chloroethylsulfonyl)propane?
1-(1-chloroethylsulfonyl)propane has a molecular weight of 170.66 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethylsulfonyl)propane is sourced from PubChem (CID 23323737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).