N-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine

C13H27NS — CID 155158058

IUPACN-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine
SMILESC=C(CCC)CSCCC(C)N(C)CC
InChIInChI=1S/C13H27NS/c1-6-8-12(3)11-15-10-9-13(4)14(5)7-2/h13H,3,6-11H2,1-2,4-5H3
InChIKeyXDMFHGLHOJRORU-UHFFFAOYSA-N
MW229.43 g/mol
LogP3.81
Rot. Bonds9

About N-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine

N-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine (PubChem CID 155158058) has the molecular formula C13H27NS and a molecular weight of 229.43 g/mol. Its IUPAC name is N-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine
PubChem CID155158058
Molecular FormulaC13H27NS
Molecular Weight229.43 g/mol
Exact Mass229.19
IUPAC NameN-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine
SMILESC=C(CCC)CSCCC(C)N(C)CC
InChIInChI=1S/C13H27NS/c1-6-8-12(3)11-15-10-9-13(4)14(5)7-2/h13H,3,6-11H2,1-2,4-5H3
InChIKeyXDMFHGLHOJRORU-UHFFFAOYSA-N
XLogP3.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.43
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine?
The IUPAC name of N-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine (CID 155158058) is N-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine.
What is the SMILES notation for N-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine?
The canonical SMILES for N-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine is C=C(CCC)CSCCC(C)N(C)CC.
What is the InChIKey of N-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine?
The InChIKey is XDMFHGLHOJRORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NS/c1-6-8-12(3)11-15-10-9-13(4)14(5)7-2/h13H,3,6-11H2,1-2,4-5H3.
What are the key properties of N-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine?
N-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine has a molecular weight of 229.43 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-4-(2-methylidenepentylsulfanyl)butan-2-amine is sourced from PubChem (CID 155158058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).