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

C9H21NS — CID 62577741

IUPACN-(2-ethylsulfanylethyl)-3-methylbutan-2-amine
SMILESCCSCCNC(C)C(C)C
InChIInChI=1S/C9H21NS/c1-5-11-7-6-10-9(4)8(2)3/h8-10H,5-7H2,1-4H3
InChIKeyGETJVTPCZKQDRM-UHFFFAOYSA-N
MW175.34 g/mol
LogP2.37
Rot. Bonds6

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

N-(2-ethylsulfanylethyl)-3-methylbutan-2-amine (PubChem CID 62577741) has the molecular formula C9H21NS and a molecular weight of 175.34 g/mol. Its IUPAC name is N-(2-ethylsulfanylethyl)-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-(2-ethylsulfanylethyl)-3-methylbutan-2-amine
PubChem CID62577741
Molecular FormulaC9H21NS
Molecular Weight175.34 g/mol
Exact Mass175.14
IUPAC NameN-(2-ethylsulfanylethyl)-3-methylbutan-2-amine
SMILESCCSCCNC(C)C(C)C
InChIInChI=1S/C9H21NS/c1-5-11-7-6-10-9(4)8(2)3/h8-10H,5-7H2,1-4H3
InChIKeyGETJVTPCZKQDRM-UHFFFAOYSA-N
XLogP2.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.34
LogP ≤ 52.37
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-2-amine?
The IUPAC name of N-(2-ethylsulfanylethyl)-3-methylbutan-2-amine (CID 62577741) is N-(2-ethylsulfanylethyl)-3-methylbutan-2-amine.
What is the SMILES notation for N-(2-ethylsulfanylethyl)-3-methylbutan-2-amine?
The canonical SMILES for N-(2-ethylsulfanylethyl)-3-methylbutan-2-amine is CCSCCNC(C)C(C)C.
What is the InChIKey of N-(2-ethylsulfanylethyl)-3-methylbutan-2-amine?
The InChIKey is GETJVTPCZKQDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NS/c1-5-11-7-6-10-9(4)8(2)3/h8-10H,5-7H2,1-4H3.
What are the key properties of N-(2-ethylsulfanylethyl)-3-methylbutan-2-amine?
N-(2-ethylsulfanylethyl)-3-methylbutan-2-amine has a molecular weight of 175.34 g/mol, XLogP of 2.37, 6 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-2-amine is sourced from PubChem (CID 62577741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).