N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine

C13H27NOS — CID 115646609

IUPACN-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine
SMILESCCSC1(CNCC(C)(C)C)CCOCC1
InChIInChI=1S/C13H27NOS/c1-5-16-13(6-8-15-9-7-13)11-14-10-12(2,3)4/h14H,5-11H2,1-4H3
InChIKeyFDMGFIIUBPEQQQ-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.92
Rot. Bonds5

About N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine

N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine (PubChem CID 115646609) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine
PubChem CID115646609
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameN-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine
SMILESCCSC1(CNCC(C)(C)C)CCOCC1
InChIInChI=1S/C13H27NOS/c1-5-16-13(6-8-15-9-7-13)11-14-10-12(2,3)4/h14H,5-11H2,1-4H3
InChIKeyFDMGFIIUBPEQQQ-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethylsulfanyloxan-4-yl)methyl]oxolan-3-amine
CID 115689513
1-butyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 111827946
4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide
CID 86807764
N-[(4-ethylsulfanyloxan-4-yl)methyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109452923
1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829453
2-benzyl-1-ethyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine
CID 111826052
4-[[[2-(hydroxymethyl)-2-methylbutyl]amino]methyl]oxan-4-ol
CID 81419874
2-[(4-ethylsulfanyloxan-4-yl)methylamino]imidazo[1,2-a]pyridine-3-carbonitrile
CID 75453544
1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111829109
1-[3-(cyclopropylmethoxy)propyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine
CID 111831936
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(4-ethylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111827528
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methylguanidine;hydroiodide
CID 109430142

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine (CID 115646609) is N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine is CCSC1(CNCC(C)(C)C)CCOCC1.
What is the InChIKey of N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine?
The InChIKey is FDMGFIIUBPEQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-5-16-13(6-8-15-9-7-13)11-14-10-12(2,3)4/h14H,5-11H2,1-4H3.
What are the key properties of N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine?
N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine has a molecular weight of 245.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanyloxan-4-yl)methyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 115646609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).