4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline

C12H18ClNS — CID 19046449

IUPAC4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline
SMILESCSCc1cc(C(C)(C)C)cc(Cl)c1N
InChIInChI=1S/C12H18ClNS/c1-12(2,3)9-5-8(7-15-4)11(14)10(13)6-9/h5-6H,7,14H2,1-4H3
InChIKeyYMGUJEKRBMSCTG-UHFFFAOYSA-N
MW243.80 g/mol
LogP4.08
Rot. Bonds2

About 4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline

4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline (PubChem CID 19046449) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline.

Molecular Properties

Compound Name4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline
PubChem CID19046449
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline
SMILESCSCc1cc(C(C)(C)C)cc(Cl)c1N
InChIInChI=1S/C12H18ClNS/c1-12(2,3)9-5-8(7-15-4)11(14)10(13)6-9/h5-6H,7,14H2,1-4H3
InChIKeyYMGUJEKRBMSCTG-UHFFFAOYSA-N
XLogP4.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline?
The IUPAC name of 4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline (CID 19046449) is 4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline.
What is the SMILES notation for 4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline?
The canonical SMILES for 4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline is CSCc1cc(C(C)(C)C)cc(Cl)c1N.
What is the InChIKey of 4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline?
The InChIKey is YMGUJEKRBMSCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-12(2,3)9-5-8(7-15-4)11(14)10(13)6-9/h5-6H,7,14H2,1-4H3.
What are the key properties of 4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline?
4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline has a molecular weight of 243.80 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-chloro-6-(methylsulfanylmethyl)aniline is sourced from PubChem (CID 19046449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).