4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline

C16H17Cl2NOS — CID 10854761

IUPAC4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline
SMILESO=S(c1ccccc1)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C16H17Cl2NOS/c17-10-12-19(13-11-18)14-6-8-16(9-7-14)21(20)15-4-2-1-3-5-15/h1-9H,10-13H2
InChIKeyHABZZOWWXDUDHE-UHFFFAOYSA-N
MW342.29 g/mol
LogP4.14
Rot. Bonds7

About 4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline

4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline (PubChem CID 10854761) has the molecular formula C16H17Cl2NOS and a molecular weight of 342.29 g/mol. Its IUPAC name is 4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline.

Molecular Properties

Compound Name4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline
PubChem CID10854761
Molecular FormulaC16H17Cl2NOS
Molecular Weight342.29 g/mol
Exact Mass341.04
IUPAC Name4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline
SMILESO=S(c1ccccc1)c1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C16H17Cl2NOS/c17-10-12-19(13-11-18)14-6-8-16(9-7-14)21(20)15-4-2-1-3-5-15/h1-9H,10-13H2
InChIKeyHABZZOWWXDUDHE-UHFFFAOYSA-N
XLogP4.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 54.14
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 4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline?
The IUPAC name of 4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline (CID 10854761) is 4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline.
What is the SMILES notation for 4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline?
The canonical SMILES for 4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline is O=S(c1ccccc1)c1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline?
The InChIKey is HABZZOWWXDUDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NOS/c17-10-12-19(13-11-18)14-6-8-16(9-7-14)21(20)15-4-2-1-3-5-15/h1-9H,10-13H2.
What are the key properties of 4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline?
4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline has a molecular weight of 342.29 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)-N,N-bis(2-chloroethyl)aniline is sourced from PubChem (CID 10854761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).