1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine

C17H29NS — CID 64648262

IUPAC1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine
SMILESCNC(CSc1ccc(C(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C17H29NS/c1-16(2,3)13-8-10-14(11-9-13)19-12-15(18-7)17(4,5)6/h8-11,15,18H,12H2,1-7H3
InChIKeyHIYZVQYUBCUCAG-UHFFFAOYSA-N
MW279.49 g/mol
LogP4.71
Rot. Bonds4

About 1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine

1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine (PubChem CID 64648262) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine
PubChem CID64648262
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine
SMILESCNC(CSc1ccc(C(C)(C)C)cc1)C(C)(C)C
InChIInChI=1S/C17H29NS/c1-16(2,3)13-8-10-14(11-9-13)19-12-15(18-7)17(4,5)6/h8-11,15,18H,12H2,1-7H3
InChIKeyHIYZVQYUBCUCAG-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
2-(4-tert-butylphenyl)sulfanyl-1-cyclopentyl-N-methylethanamine
CID 104755455
N-[2-(4-tert-butylphenyl)sulfanylethyl]-3-methylbutan-1-amine
CID 63517424
1-tert-butyl-4-propylsulfanylbenzene
CID 86200196
N,2,2-trimethyl-7-phenylsulfanylheptan-3-amine
CID 79223913
N,3,3-trimethyl-1-(1,3-thiazol-2-ylsulfanyl)butan-2-amine
CID 64626697
N-ethyl-3,3-dimethyl-1-(4-nitrophenyl)sulfanylbutan-2-amine
CID 64611370
S-ethyl (2R)-3-(4-tert-butylphenyl)sulfanyl-2-methylpropanethioate
CID 10870202
N,3,3-trimethyl-1-(7H-purin-6-ylsulfanyl)butan-2-amine
CID 64635042
N,3,3-trimethyl-1-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-amine
CID 64650069
N-benzyl-1-(4-tert-butylphenyl)sulfanylhexan-2-amine
CID 10498434
N-[2-(4-tert-butylphenyl)sulfanylethyl]aniline
CID 63515630

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine?
The IUPAC name of 1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine (CID 64648262) is 1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine is CNC(CSc1ccc(C(C)(C)C)cc1)C(C)(C)C.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine?
The InChIKey is HIYZVQYUBCUCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-16(2,3)13-8-10-14(11-9-13)19-12-15(18-7)17(4,5)6/h8-11,15,18H,12H2,1-7H3.
What are the key properties of 1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine?
1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine has a molecular weight of 279.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfanyl-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 64648262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).