2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one

C13H27NOS — CID 134511443

IUPAC2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one
SMILESCC(C)NC(C(=O)C(C)C)C(C)SC(C)C
InChIInChI=1S/C13H27NOS/c1-8(2)13(15)12(14-9(3)4)11(7)16-10(5)6/h8-12,14H,1-7H3
InChIKeyQUCCIIAQEAIWJR-UHFFFAOYSA-N
MW245.43 g/mol
LogP3.11
Rot. Bonds7

About 2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one

2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one (PubChem CID 134511443) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one.

Molecular Properties

Compound Name2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one
PubChem CID134511443
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one
SMILESCC(C)NC(C(=O)C(C)C)C(C)SC(C)C
InChIInChI=1S/C13H27NOS/c1-8(2)13(15)12(14-9(3)4)11(7)16-10(5)6/h8-12,14H,1-7H3
InChIKeyQUCCIIAQEAIWJR-UHFFFAOYSA-N
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one?
The IUPAC name of 2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one (CID 134511443) is 2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one.
What is the SMILES notation for 2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one?
The canonical SMILES for 2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one is CC(C)NC(C(=O)C(C)C)C(C)SC(C)C.
What is the InChIKey of 2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one?
The InChIKey is QUCCIIAQEAIWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-8(2)13(15)12(14-9(3)4)11(7)16-10(5)6/h8-12,14H,1-7H3.
What are the key properties of 2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one?
2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one has a molecular weight of 245.43 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(propan-2-ylamino)-5-propan-2-ylsulfanylhexan-3-one is sourced from PubChem (CID 134511443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).