5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline

C12H14ClNS — CID 114620083

IUPAC5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline
SMILESNc1cc(Cl)ccc1SC1C=CCCC1
InChIInChI=1S/C12H14ClNS/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h2,4,6-8,10H,1,3,5,14H2
InChIKeyYEURDWDFKXKXIX-UHFFFAOYSA-N
MW239.77 g/mol
LogP4.12
Rot. Bonds2

About 5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline

5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline (PubChem CID 114620083) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline.

Molecular Properties

Compound Name5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline
PubChem CID114620083
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline
SMILESNc1cc(Cl)ccc1SC1C=CCCC1
InChIInChI=1S/C12H14ClNS/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h2,4,6-8,10H,1,3,5,14H2
InChIKeyYEURDWDFKXKXIX-UHFFFAOYSA-N
XLogP4.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline?
The IUPAC name of 5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline (CID 114620083) is 5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline.
What is the SMILES notation for 5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline?
The canonical SMILES for 5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline is Nc1cc(Cl)ccc1SC1C=CCCC1.
What is the InChIKey of 5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline?
The InChIKey is YEURDWDFKXKXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h2,4,6-8,10H,1,3,5,14H2.
What are the key properties of 5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline?
5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline has a molecular weight of 239.77 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyclohex-2-en-1-ylsulfanylaniline is sourced from PubChem (CID 114620083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).