(2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine

C18H39NS — CID 134217142

IUPAC(2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine
SMILESCCCCC[C@](C)(CNCCC)C(CC)[C@H](C)CSC
InChIInChI=1S/C18H39NS/c1-7-10-11-12-18(5,15-19-13-8-2)17(9-3)16(4)14-20-6/h16-17,19H,7-15H2,1-6H3/t16-,17?,18-/m1/s1
InChIKeyZVDXUOOYXDNJQT-GVYDCBATSA-N
MW301.58 g/mol
LogP5.60
Rot. Bonds13

About (2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine

(2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine (PubChem CID 134217142) has the molecular formula C18H39NS and a molecular weight of 301.58 g/mol. Its IUPAC name is (2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine.

Molecular Properties

Compound Name(2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine
PubChem CID134217142
Molecular FormulaC18H39NS
Molecular Weight301.58 g/mol
Exact Mass301.28
IUPAC Name(2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine
SMILESCCCCC[C@](C)(CNCCC)C(CC)[C@H](C)CSC
InChIInChI=1S/C18H39NS/c1-7-10-11-12-18(5,15-19-13-8-2)17(9-3)16(4)14-20-6/h16-17,19H,7-15H2,1-6H3/t16-,17?,18-/m1/s1
InChIKeyZVDXUOOYXDNJQT-GVYDCBATSA-N
XLogP5.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.58
LogP ≤ 55.60
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 (2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine?
The IUPAC name of (2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine (CID 134217142) is (2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine.
What is the SMILES notation for (2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine?
The canonical SMILES for (2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine is CCCCC[C@](C)(CNCCC)C(CC)[C@H](C)CSC.
What is the InChIKey of (2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine?
The InChIKey is ZVDXUOOYXDNJQT-GVYDCBATSA-N. The full InChI is InChI=1S/C18H39NS/c1-7-10-11-12-18(5,15-19-13-8-2)17(9-3)16(4)14-20-6/h16-17,19H,7-15H2,1-6H3/t16-,17?,18-/m1/s1.
What are the key properties of (2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine?
(2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine has a molecular weight of 301.58 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[(2S)-2-methyl-1-methylsulfanylpentan-3-yl]-N-propylheptan-1-amine is sourced from PubChem (CID 134217142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).