2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine

C13H19NO2S — CID 106657980

IUPAC2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine
SMILESCSc1cccc(NC2COC(C)(C)OC2)c1
InChIInChI=1S/C13H19NO2S/c1-13(2)15-8-11(9-16-13)14-10-5-4-6-12(7-10)17-3/h4-7,11,14H,8-9H2,1-3H3
InChIKeyKFFFIBHAPQEMKK-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.97
Rot. Bonds3

About 2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine

2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine (PubChem CID 106657980) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine
PubChem CID106657980
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine
SMILESCSc1cccc(NC2COC(C)(C)OC2)c1
InChIInChI=1S/C13H19NO2S/c1-13(2)15-8-11(9-16-13)14-10-5-4-6-12(7-10)17-3/h4-7,11,14H,8-9H2,1-3H3
InChIKeyKFFFIBHAPQEMKK-UHFFFAOYSA-N
XLogP2.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-N-(3-pyrrol-1-ylphenyl)-1,3-dioxan-5-amine
CID 106658465
1-N-(3-methylsulfanylphenyl)cyclobutane-1,3-diamine
CID 80559355
N-[(1S,3R)-3-methylcyclopentyl]-3-methylsulfanylaniline
CID 95376135
N-(3-methylsulfanylphenyl)oxepan-4-amine
CID 65076766
N-(3,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658028
N-(4-tert-butylcyclohexyl)-3-methylsulfanylaniline
CID 28533619
N-(2,2-dimethyl-1,3-dioxan-5-yl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 106658230
6-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-1,4-dihydroquinoxaline-2,3-dione
CID 106658413
N-(3-ethoxycyclobutyl)-3-methylsulfanylaniline
CID 112561869
4,4-dimethyl-N-(3-methylsulfanylphenyl)thian-3-amine
CID 79952102
N-[4-(difluoromethoxy)-3-fluorophenyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658612
5-[(2,2-dimethyl-1,3-dioxan-5-yl)amino]-3H-1,3-benzoxazol-2-one
CID 106658517

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine?
The IUPAC name of 2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine (CID 106657980) is 2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine.
What is the SMILES notation for 2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine?
The canonical SMILES for 2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine is CSc1cccc(NC2COC(C)(C)OC2)c1.
What is the InChIKey of 2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine?
The InChIKey is KFFFIBHAPQEMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-13(2)15-8-11(9-16-13)14-10-5-4-6-12(7-10)17-3/h4-7,11,14H,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine?
2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine has a molecular weight of 253.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(3-methylsulfanylphenyl)-1,3-dioxan-5-amine is sourced from PubChem (CID 106657980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).