N-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine

C17H27NS — CID 79941615

IUPACN-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine
SMILESCC1CC(NC(C)c2ccc(C(C)(C)C)cc2)CS1
InChIInChI=1S/C17H27NS/c1-12-10-16(11-19-12)18-13(2)14-6-8-15(9-7-14)17(3,4)5/h6-9,12-13,16,18H,10-11H2,1-5H3
InChIKeyGAQABJODDKFUCC-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.53
Rot. Bonds3

About N-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine

N-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine (PubChem CID 79941615) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine
PubChem CID79941615
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine
SMILESCC1CC(NC(C)c2ccc(C(C)(C)C)cc2)CS1
InChIInChI=1S/C17H27NS/c1-12-10-16(11-19-12)18-13(2)14-6-8-15(9-7-14)17(3,4)5/h6-9,12-13,16,18H,10-11H2,1-5H3
InChIKeyGAQABJODDKFUCC-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine (CID 79941615) is N-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine is CC1CC(NC(C)c2ccc(C(C)(C)C)cc2)CS1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine?
The InChIKey is GAQABJODDKFUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-12-10-16(11-19-12)18-13(2)14-6-8-15(9-7-14)17(3,4)5/h6-9,12-13,16,18H,10-11H2,1-5H3.
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine?
N-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine has a molecular weight of 277.48 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-5-methylthiolan-3-amine is sourced from PubChem (CID 79941615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).