2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine

C5H11Cl2NO2S — CID 19883904

IUPAC2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine
SMILESNCC(Cl)CS(=O)(=O)CCCl
InChIInChI=1S/C5H11Cl2NO2S/c6-1-2-11(9,10)4-5(7)3-8/h5H,1-4,8H2
InChIKeyCQPSMDFJPBVIOP-UHFFFAOYSA-N
MW220.12 g/mol
LogP0.21
Rot. Bonds5

About 2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine

2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine (PubChem CID 19883904) has the molecular formula C5H11Cl2NO2S and a molecular weight of 220.12 g/mol. Its IUPAC name is 2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine.

Molecular Properties

Compound Name2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine
PubChem CID19883904
Molecular FormulaC5H11Cl2NO2S
Molecular Weight220.12 g/mol
Exact Mass218.99
IUPAC Name2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine
SMILESNCC(Cl)CS(=O)(=O)CCCl
InChIInChI=1S/C5H11Cl2NO2S/c6-1-2-11(9,10)4-5(7)3-8/h5H,1-4,8H2
InChIKeyCQPSMDFJPBVIOP-UHFFFAOYSA-N
XLogP0.21
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.12
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 54151634
CID 54151634
CID 88672633
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CID 2770184
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CID 11052335
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CID 16246351
CID 16246351
CID 12274475
CID 12274475
CID 12274476
CID 12274476
CID 12274478
CID 12274478

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine?
The IUPAC name of 2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine (CID 19883904) is 2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine.
What is the SMILES notation for 2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine?
The canonical SMILES for 2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine is NCC(Cl)CS(=O)(=O)CCCl.
What is the InChIKey of 2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine?
The InChIKey is CQPSMDFJPBVIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2NO2S/c6-1-2-11(9,10)4-5(7)3-8/h5H,1-4,8H2.
What are the key properties of 2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine?
2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine has a molecular weight of 220.12 g/mol, XLogP of 0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-chloroethylsulfonyl)propan-1-amine is sourced from PubChem (CID 19883904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).