4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine

C11H23NOS — CID 66582069

IUPAC4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine
SMILESCSC1CC(C)CC(CCCCN)O1
InChIInChI=1S/C11H23NOS/c1-9-7-10(5-3-4-6-12)13-11(8-9)14-2/h9-11H,3-8,12H2,1-2H3
InChIKeyKGIMWEBXHSXDDD-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.62
Rot. Bonds5

About 4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine

4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine (PubChem CID 66582069) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine.

Molecular Properties

Compound Name4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine
PubChem CID66582069
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine
SMILESCSC1CC(C)CC(CCCCN)O1
InChIInChI=1S/C11H23NOS/c1-9-7-10(5-3-4-6-12)13-11(8-9)14-2/h9-11H,3-8,12H2,1-2H3
InChIKeyKGIMWEBXHSXDDD-UHFFFAOYSA-N
XLogP2.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine?
The IUPAC name of 4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine (CID 66582069) is 4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine.
What is the SMILES notation for 4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine?
The canonical SMILES for 4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine is CSC1CC(C)CC(CCCCN)O1.
What is the InChIKey of 4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine?
The InChIKey is KGIMWEBXHSXDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-9-7-10(5-3-4-6-12)13-11(8-9)14-2/h9-11H,3-8,12H2,1-2H3.
What are the key properties of 4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine?
4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine has a molecular weight of 217.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-6-methylsulfanyloxan-2-yl)butan-1-amine is sourced from PubChem (CID 66582069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).