N-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine

C12H27NS — CID 115725466

IUPACN-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine
SMILESCCSCCC(C)NC(C)CC(C)C
InChIInChI=1S/C12H27NS/c1-6-14-8-7-11(4)13-12(5)9-10(2)3/h10-13H,6-9H2,1-5H3
InChIKeyHGVRFNJZCWKNJL-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.54
Rot. Bonds8

About N-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine

N-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine (PubChem CID 115725466) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine
PubChem CID115725466
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine
SMILESCCSCCC(C)NC(C)CC(C)C
InChIInChI=1S/C12H27NS/c1-6-14-8-7-11(4)13-12(5)9-10(2)3/h10-13H,6-9H2,1-5H3
InChIKeyHGVRFNJZCWKNJL-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.54
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-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine (CID 115725466) is N-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine is CCSCCC(C)NC(C)CC(C)C.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine?
The InChIKey is HGVRFNJZCWKNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-6-14-8-7-11(4)13-12(5)9-10(2)3/h10-13H,6-9H2,1-5H3.
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine?
N-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine has a molecular weight of 217.42 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-4-methylpentan-2-amine is sourced from PubChem (CID 115725466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).