5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine

C12H23NS — CID 167090799

IUPAC5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine
SMILESC=C(C)NC1CSC(C(C)(C)C)C1C
InChIInChI=1S/C12H23NS/c1-8(2)13-10-7-14-11(9(10)3)12(4,5)6/h9-11,13H,1,7H2,2-6H3
InChIKeyQNURJCYUQQWIFY-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.28
Rot. Bonds2

About 5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine

5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine (PubChem CID 167090799) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine.

Molecular Properties

Compound Name5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine
PubChem CID167090799
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine
SMILESC=C(C)NC1CSC(C(C)(C)C)C1C
InChIInChI=1S/C12H23NS/c1-8(2)13-10-7-14-11(9(10)3)12(4,5)6/h9-11,13H,1,7H2,2-6H3
InChIKeyQNURJCYUQQWIFY-UHFFFAOYSA-N
XLogP3.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine?
The IUPAC name of 5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine (CID 167090799) is 5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine.
What is the SMILES notation for 5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine?
The canonical SMILES for 5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine is C=C(C)NC1CSC(C(C)(C)C)C1C.
What is the InChIKey of 5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine?
The InChIKey is QNURJCYUQQWIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-8(2)13-10-7-14-11(9(10)3)12(4,5)6/h9-11,13H,1,7H2,2-6H3.
What are the key properties of 5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine?
5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine has a molecular weight of 213.39 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-methyl-N-prop-1-en-2-ylthiolan-3-amine is sourced from PubChem (CID 167090799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).