4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline

C10H12ClNS — CID 79528297

IUPAC4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline
SMILESC=C(C)CSc1cc(Cl)ccc1N
InChIInChI=1S/C10H12ClNS/c1-7(2)6-13-10-5-8(11)3-4-9(10)12/h3-5H,1,6,12H2,2H3
InChIKeyAENSLPYGRWVYET-UHFFFAOYSA-N
MW213.73 g/mol
LogP3.59
Rot. Bonds3

About 4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline

4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline (PubChem CID 79528297) has the molecular formula C10H12ClNS and a molecular weight of 213.73 g/mol. Its IUPAC name is 4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline
PubChem CID79528297
Molecular FormulaC10H12ClNS
Molecular Weight213.73 g/mol
Exact Mass213.04
IUPAC Name4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline
SMILESC=C(C)CSc1cc(Cl)ccc1N
InChIInChI=1S/C10H12ClNS/c1-7(2)6-13-10-5-8(11)3-4-9(10)12/h3-5H,1,6,12H2,2H3
InChIKeyAENSLPYGRWVYET-UHFFFAOYSA-N
XLogP3.59
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.73
LogP ≤ 53.59
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 4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline?
The IUPAC name of 4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline (CID 79528297) is 4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline.
What is the SMILES notation for 4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline?
The canonical SMILES for 4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline is C=C(C)CSc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline?
The InChIKey is AENSLPYGRWVYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNS/c1-7(2)6-13-10-5-8(11)3-4-9(10)12/h3-5H,1,6,12H2,2H3.
What are the key properties of 4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline?
4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline has a molecular weight of 213.73 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline is sourced from PubChem (CID 79528297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).