N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine

C₁₂H₂₇NS — CID 126603691

About N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine

N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine (PubChem CID 126603691) has the molecular formula C₁₂H₂₇NS and a molecular weight of 217.42 g/mol. Its IUPAC name is N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine.

Molecular Properties

• Compound Name: N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine
• PubChem CID: 126603691
• Molecular Formula: C₁₂H₂₇NS
• Molecular Weight: 217.42 g/mol
• Exact Mass: 217.19
• IUPAC Name: N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine
• SMILES: CCCCN(CCSC(C)C)C(C)C
• InChI: InChI=1S/C12H27NS/c1-6-7-8-13(11(2)3)9-10-14-12(4)5/h11-12H,6-10H2,1-5H3
• InChIKey: XAIMKXPARCOBBT-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	217.42
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine?

The IUPAC name of N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine (CID 126603691) is N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine.

What is the SMILES notation for N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine?

The canonical SMILES for N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine is CCCCN(CCSC(C)C)C(C)C.

What is the InChIKey of N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine?

The InChIKey is XAIMKXPARCOBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-6-7-8-13(11(2)3)9-10-14-12(4)5/h11-12H,6-10H2,1-5H3.

What are the key properties of N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine?

N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine has a molecular weight of 217.42 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-propan-2-yl-N-(2-propan-2-ylsulfanylethyl)butan-1-amine is sourced from PubChem (CID 126603691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126603691 — identifiers, structure, computed properties (public domain)

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