N,N-bis(2-chloroethyl)-4-propylsulfinylaniline

C13H19Cl2NOS — CID 10662566

IUPACN,N-bis(2-chloroethyl)-4-propylsulfinylaniline
SMILESCCCS(=O)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H19Cl2NOS/c1-2-11-18(17)13-5-3-12(4-6-13)16(9-7-14)10-8-15/h3-6H,2,7-11H2,1H3
InChIKeyHHHKDWWSZTYMNR-UHFFFAOYSA-N
MW308.27 g/mol
LogP3.49
Rot. Bonds8

About N,N-bis(2-chloroethyl)-4-propylsulfinylaniline

N,N-bis(2-chloroethyl)-4-propylsulfinylaniline (PubChem CID 10662566) has the molecular formula C13H19Cl2NOS and a molecular weight of 308.27 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-propylsulfinylaniline.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-propylsulfinylaniline
PubChem CID10662566
Molecular FormulaC13H19Cl2NOS
Molecular Weight308.27 g/mol
Exact Mass307.06
IUPAC NameN,N-bis(2-chloroethyl)-4-propylsulfinylaniline
SMILESCCCS(=O)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C13H19Cl2NOS/c1-2-11-18(17)13-5-3-12(4-6-13)16(9-7-14)10-8-15/h3-6H,2,7-11H2,1H3
InChIKeyHHHKDWWSZTYMNR-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-4-propylsulfinylaniline?
The IUPAC name of N,N-bis(2-chloroethyl)-4-propylsulfinylaniline (CID 10662566) is N,N-bis(2-chloroethyl)-4-propylsulfinylaniline.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-propylsulfinylaniline?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-propylsulfinylaniline is CCCS(=O)c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-propylsulfinylaniline?
The InChIKey is HHHKDWWSZTYMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NOS/c1-2-11-18(17)13-5-3-12(4-6-13)16(9-7-14)10-8-15/h3-6H,2,7-11H2,1H3.
What are the key properties of N,N-bis(2-chloroethyl)-4-propylsulfinylaniline?
N,N-bis(2-chloroethyl)-4-propylsulfinylaniline has a molecular weight of 308.27 g/mol, XLogP of 3.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4-propylsulfinylaniline is sourced from PubChem (CID 10662566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).