5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline

C14H20ClNS2 — CID 10335054

IUPAC5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline
SMILESCCCCC1(c2ccc(Cl)c(N)c2)SCCCS1
InChIInChI=1S/C14H20ClNS2/c1-2-3-7-14(17-8-4-9-18-14)11-5-6-12(15)13(16)10-11/h5-6,10H,2-4,7-9,16H2,1H3
InChIKeyINQZYYZAARIGFB-UHFFFAOYSA-N
MW301.91 g/mol
LogP5.14
Rot. Bonds4

About 5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline

5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline (PubChem CID 10335054) has the molecular formula C14H20ClNS2 and a molecular weight of 301.91 g/mol. Its IUPAC name is 5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline.

Molecular Properties

Compound Name5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline
PubChem CID10335054
Molecular FormulaC14H20ClNS2
Molecular Weight301.91 g/mol
Exact Mass301.07
IUPAC Name5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline
SMILESCCCCC1(c2ccc(Cl)c(N)c2)SCCCS1
InChIInChI=1S/C14H20ClNS2/c1-2-3-7-14(17-8-4-9-18-14)11-5-6-12(15)13(16)10-11/h5-6,10H,2-4,7-9,16H2,1H3
InChIKeyINQZYYZAARIGFB-UHFFFAOYSA-N
XLogP5.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.91
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline?
The IUPAC name of 5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline (CID 10335054) is 5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline.
What is the SMILES notation for 5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline?
The canonical SMILES for 5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline is CCCCC1(c2ccc(Cl)c(N)c2)SCCCS1.
What is the InChIKey of 5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline?
The InChIKey is INQZYYZAARIGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNS2/c1-2-3-7-14(17-8-4-9-18-14)11-5-6-12(15)13(16)10-11/h5-6,10H,2-4,7-9,16H2,1H3.
What are the key properties of 5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline?
5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline has a molecular weight of 301.91 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butyl-1,3-dithian-2-yl)-2-chloroaniline is sourced from PubChem (CID 10335054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).