N-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane

C11H27NS — CID 143777393

IUPACN-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane
SMILESCC.CCCCNCC(C)CSC
InChIInChI=1S/C9H21NS.C2H6/c1-4-5-6-10-7-9(2)8-11-3;1-2/h9-10H,4-8H2,1-3H3;1-2H3
InChIKeyKNMYLFCZXKXQAJ-UHFFFAOYSA-N
MW205.41 g/mol
LogP3.40
Rot. Bonds7

About N-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane

N-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane (PubChem CID 143777393) has the molecular formula C11H27NS and a molecular weight of 205.41 g/mol. Its IUPAC name is N-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane.

Molecular Properties

Compound NameN-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane
PubChem CID143777393
Molecular FormulaC11H27NS
Molecular Weight205.41 g/mol
Exact Mass205.19
IUPAC NameN-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane
SMILESCC.CCCCNCC(C)CSC
InChIInChI=1S/C9H21NS.C2H6/c1-4-5-6-10-7-9(2)8-11-3;1-2/h9-10H,4-8H2,1-3H3;1-2H3
InChIKeyKNMYLFCZXKXQAJ-UHFFFAOYSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane?
The IUPAC name of N-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane (CID 143777393) is N-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane.
What is the SMILES notation for N-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane?
The canonical SMILES for N-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane is CC.CCCCNCC(C)CSC.
What is the InChIKey of N-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane?
The InChIKey is KNMYLFCZXKXQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS.C2H6/c1-4-5-6-10-7-9(2)8-11-3;1-2/h9-10H,4-8H2,1-3H3;1-2H3.
What are the key properties of N-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane?
N-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane has a molecular weight of 205.41 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-methyl-3-methylsulfanylpropan-1-amine;ethane is sourced from PubChem (CID 143777393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).