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

C12H25NOS — CID 70653491

IUPAC4-(4-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine
SMILESCCC1CC(CCCCN)OC(SC)C1
InChIInChI=1S/C12H25NOS/c1-3-10-8-11(6-4-5-7-13)14-12(9-10)15-2/h10-12H,3-9,13H2,1-2H3
InChIKeyDWTHLLLKZWZTGT-UHFFFAOYSA-N
MW231.40 g/mol
LogP3.01
Rot. Bonds6

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

4-(4-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine (PubChem CID 70653491) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 4-(4-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine.

Molecular Properties

Compound Name4-(4-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine
PubChem CID70653491
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name4-(4-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine
SMILESCCC1CC(CCCCN)OC(SC)C1
InChIInChI=1S/C12H25NOS/c1-3-10-8-11(6-4-5-7-13)14-12(9-10)15-2/h10-12H,3-9,13H2,1-2H3
InChIKeyDWTHLLLKZWZTGT-UHFFFAOYSA-N
XLogP3.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 53.01
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-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine?
The IUPAC name of 4-(4-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine (CID 70653491) is 4-(4-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine.
What is the SMILES notation for 4-(4-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine?
The canonical SMILES for 4-(4-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine is CCC1CC(CCCCN)OC(SC)C1.
What is the InChIKey of 4-(4-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine?
The InChIKey is DWTHLLLKZWZTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-3-10-8-11(6-4-5-7-13)14-12(9-10)15-2/h10-12H,3-9,13H2,1-2H3.
What are the key properties of 4-(4-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine?
4-(4-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine has a molecular weight of 231.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-6-methylsulfanyloxan-2-yl)butan-1-amine is sourced from PubChem (CID 70653491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).