N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine

C9H20ClNO2S — CID 19078114

IUPACN-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine
SMILESCCCCNCCCS(=O)(=O)CCCl
InChIInChI=1S/C9H20ClNO2S/c1-2-3-6-11-7-4-8-14(12,13)9-5-10/h11H,2-9H2,1H3
InChIKeyWLTOCSRZGCCXNC-UHFFFAOYSA-N
MW241.78 g/mol
LogP1.42
Rot. Bonds9

About N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine

N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine (PubChem CID 19078114) has the molecular formula C9H20ClNO2S and a molecular weight of 241.78 g/mol. Its IUPAC name is N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine.

Molecular Properties

Compound NameN-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine
PubChem CID19078114
Molecular FormulaC9H20ClNO2S
Molecular Weight241.78 g/mol
Exact Mass241.09
IUPAC NameN-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine
SMILESCCCCNCCCS(=O)(=O)CCCl
InChIInChI=1S/C9H20ClNO2S/c1-2-3-6-11-7-4-8-14(12,13)9-5-10/h11H,2-9H2,1H3
InChIKeyWLTOCSRZGCCXNC-UHFFFAOYSA-N
XLogP1.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.78
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine?
The IUPAC name of N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine (CID 19078114) is N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine.
What is the SMILES notation for N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine?
The canonical SMILES for N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine is CCCCNCCCS(=O)(=O)CCCl.
What is the InChIKey of N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine?
The InChIKey is WLTOCSRZGCCXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClNO2S/c1-2-3-6-11-7-4-8-14(12,13)9-5-10/h11H,2-9H2,1H3.
What are the key properties of N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine?
N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine has a molecular weight of 241.78 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloroethylsulfonyl)propyl]butan-1-amine is sourced from PubChem (CID 19078114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).