1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine

C17H29NS — CID 66230785

IUPAC1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C17H29NS/c1-7-15(18)10-19-11-16-12(2)8-14(9-13(16)3)17(4,5)6/h8-9,15H,7,10-11,18H2,1-6H3
InChIKeyYOUOCIBHJBJSNI-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.57
Rot. Bonds5

About 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine

1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine (PubChem CID 66230785) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine
PubChem CID66230785
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine
SMILESCCC(N)CSCc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C17H29NS/c1-7-15(18)10-19-11-16-12(2)8-14(9-13(16)3)17(4,5)6/h8-9,15H,7,10-11,18H2,1-6H3
InChIKeyYOUOCIBHJBJSNI-UHFFFAOYSA-N
XLogP4.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine?
The IUPAC name of 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine (CID 66230785) is 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine is CCC(N)CSCc1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine?
The InChIKey is YOUOCIBHJBJSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-7-15(18)10-19-11-16-12(2)8-14(9-13(16)3)17(4,5)6/h8-9,15H,7,10-11,18H2,1-6H3.
What are the key properties of 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine?
1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine has a molecular weight of 279.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66230785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).