2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline

C11H14ClNS — CID 114472752

IUPAC2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline
SMILESC=C(C)CCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H14ClNS/c1-8(2)5-6-14-9-3-4-11(13)10(12)7-9/h3-4,7H,1,5-6,13H2,2H3
InChIKeyQNJVTFDVOADRJC-UHFFFAOYSA-N
MW227.76 g/mol
LogP3.98
Rot. Bonds4

About 2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline

2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline (PubChem CID 114472752) has the molecular formula C11H14ClNS and a molecular weight of 227.76 g/mol. Its IUPAC name is 2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline
PubChem CID114472752
Molecular FormulaC11H14ClNS
Molecular Weight227.76 g/mol
Exact Mass227.05
IUPAC Name2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline
SMILESC=C(C)CCSc1ccc(N)c(Cl)c1
InChIInChI=1S/C11H14ClNS/c1-8(2)5-6-14-9-3-4-11(13)10(12)7-9/h3-4,7H,1,5-6,13H2,2H3
InChIKeyQNJVTFDVOADRJC-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 53.98
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 2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline?
The IUPAC name of 2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline (CID 114472752) is 2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline.
What is the SMILES notation for 2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline?
The canonical SMILES for 2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline is C=C(C)CCSc1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline?
The InChIKey is QNJVTFDVOADRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNS/c1-8(2)5-6-14-9-3-4-11(13)10(12)7-9/h3-4,7H,1,5-6,13H2,2H3.
What are the key properties of 2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline?
2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline has a molecular weight of 227.76 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylbut-3-enylsulfanyl)aniline is sourced from PubChem (CID 114472752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).