N-(2-ethylsulfanylethyl)-3-methylbutan-1-amine

C9H21NS — CID 62579014

IUPACN-(2-ethylsulfanylethyl)-3-methylbutan-1-amine
SMILESCCSCCNCCC(C)C
InChIInChI=1S/C9H21NS/c1-4-11-8-7-10-6-5-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyQXVUPWZTDMTJHX-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.38
Rot. Bonds7

About N-(2-ethylsulfanylethyl)-3-methylbutan-1-amine

N-(2-ethylsulfanylethyl)-3-methylbutan-1-amine (PubChem CID 62579014) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)-3-methylbutan-1-amine
PubChem CID62579014
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC NameN-(2-ethylsulfanylethyl)-3-methylbutan-1-amine
SMILESCCSCCNCCC(C)C
InChIInChI=1S/C9H21NS/c1-4-11-8-7-10-6-5-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyQXVUPWZTDMTJHX-UHFFFAOYSA-N
XLogP2.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.38
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-(2-ethylsulfanylethyl)-3-methylbutan-1-amine?
The IUPAC name of N-(2-ethylsulfanylethyl)-3-methylbutan-1-amine (CID 62579014) is N-(2-ethylsulfanylethyl)-3-methylbutan-1-amine.
What is the SMILES notation for N-(2-ethylsulfanylethyl)-3-methylbutan-1-amine?
The canonical SMILES for N-(2-ethylsulfanylethyl)-3-methylbutan-1-amine is CCSCCNCCC(C)C.
What is the InChIKey of N-(2-ethylsulfanylethyl)-3-methylbutan-1-amine?
The InChIKey is QXVUPWZTDMTJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-4-11-8-7-10-6-5-9(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of N-(2-ethylsulfanylethyl)-3-methylbutan-1-amine?
N-(2-ethylsulfanylethyl)-3-methylbutan-1-amine has a molecular weight of 175.34 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 62579014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).