methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate

C14H25NO3S — CID 79948917

IUPACmethyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate
SMILESCOC(=O)C1(NCC2CCCO2)CSCCC1(C)C
InChIInChI=1S/C14H25NO3S/c1-13(2)6-8-19-10-14(13,12(16)17-3)15-9-11-5-4-7-18-11/h11,15H,4-10H2,1-3H3
InChIKeyWAWSIDYARVGUPL-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.83
Rot. Bonds4

About methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate

methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate (PubChem CID 79948917) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate
PubChem CID79948917
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Namemethyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate
SMILESCOC(=O)C1(NCC2CCCO2)CSCCC1(C)C
InChIInChI=1S/C14H25NO3S/c1-13(2)6-8-19-10-14(13,12(16)17-3)15-9-11-5-4-7-18-11/h11,15H,4-10H2,1-3H3
InChIKeyWAWSIDYARVGUPL-UHFFFAOYSA-N
XLogP1.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(oxolan-2-ylmethylamino)cyclobutane-1-carboxylate
CID 62389460
methyl 4-(oxolan-2-ylmethylamino)piperidine-4-carboxylate
CID 61243560
methyl 1-(oxolan-2-ylmethylamino)-4-propan-2-ylcyclohexane-1-carboxylate
CID 62708451
methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 65085366
methyl 3-methyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylate
CID 54889565
4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol
CID 79955990
ethyl 1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 54890281
methyl 2-[[(2R)-oxolan-2-yl]methylamino]acetate
CID 28585559
2,4-dimethyl-1-(oxolan-2-ylmethylamino)cyclohexane-1-carboxylic acid
CID 64756379
N-methoxy-1-(oxan-2-yl)methanamine
CID 60702614
methyl 2-methyl-3-(oxolan-2-ylmethylamino)butanoate
CID 79391941
methyl 2-methyl-2-[[(2S)-oxolan-2-yl]methylamino]propanoate
CID 30030904

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate (CID 79948917) is methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate is COC(=O)C1(NCC2CCCO2)CSCCC1(C)C.
What is the InChIKey of methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate?
The InChIKey is WAWSIDYARVGUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-13(2)6-8-19-10-14(13,12(16)17-3)15-9-11-5-4-7-18-11/h11,15H,4-10H2,1-3H3.
What are the key properties of methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate?
methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate has a molecular weight of 287.43 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate is sourced from PubChem (CID 79948917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).