N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine

C12H25NO2S — CID 106659050

IUPACN-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCCSCCC(C)NC1COC(C)(C)OC1
InChIInChI=1S/C12H25NO2S/c1-5-16-7-6-10(2)13-11-8-14-12(3,4)15-9-11/h10-11,13H,5-9H2,1-4H3
InChIKeyUMUDKCMDJHYNQN-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.26
Rot. Bonds6

About N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine

N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine (PubChem CID 106659050) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine
PubChem CID106659050
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine
SMILESCCSCCC(C)NC1COC(C)(C)OC1
InChIInChI=1S/C12H25NO2S/c1-5-16-7-6-10(2)13-11-8-14-12(3,4)15-9-11/h10-11,13H,5-9H2,1-4H3
InChIKeyUMUDKCMDJHYNQN-UHFFFAOYSA-N
XLogP2.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylsulfanylbutan-2-yl)oxan-3-amine
CID 115725520
N-(3-ethylpentan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658781
N-(4-ethylsulfanylbutan-2-yl)thian-3-amine
CID 115882201
3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]butanamide
CID 104585278
3-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-4-methylpentan-1-ol
CID 106348831
N-(4-ethylsulfanylbutan-2-yl)-1-phenylpiperidin-4-amine
CID 103787492
4-ethylsulfanyl-N-propan-2-ylbutan-2-amine
CID 115906033
2-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-N-propylpropanamide
CID 106658282
N-(2,2-difluoroethyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658931
1-amino-3-ethoxy-N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethylcyclobutane-1-carboxamide
CID 114830086
N-(4-ethylsulfanylbutan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 115725491
N-hex-5-en-2-yloxetan-3-amine
CID 104655767

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine (CID 106659050) is N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine is CCSCCC(C)NC1COC(C)(C)OC1.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine?
The InChIKey is UMUDKCMDJHYNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-5-16-7-6-10(2)13-11-8-14-12(3,4)15-9-11/h10-11,13H,5-9H2,1-4H3.
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine?
N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine has a molecular weight of 247.40 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-2,2-dimethyl-1,3-dioxan-5-amine is sourced from PubChem (CID 106659050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).