ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane

C13H28O3S — CID 157484455

IUPACethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane
SMILESCCOC(=O)C[C@H](CCC(C)(C)C)COC.S
InChIInChI=1S/C13H26O3.H2S/c1-6-16-12(14)9-11(10-15-5)7-8-13(2,3)4;/h11H,6-10H2,1-5H3;1H2/t11-;/m0./s1
InChIKeyBWNSSUYPUJDDPU-MERQFXBCSA-N
MW264.43 g/mol
LogP3.14
Rot. Bonds7

About ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane

ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane (PubChem CID 157484455) has the molecular formula C13H28O3S and a molecular weight of 264.43 g/mol. Its IUPAC name is ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane.

Molecular Properties

Compound Nameethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane
PubChem CID157484455
Molecular FormulaC13H28O3S
Molecular Weight264.43 g/mol
Exact Mass264.18
IUPAC Nameethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane
SMILESCCOC(=O)C[C@H](CCC(C)(C)C)COC.S
InChIInChI=1S/C13H26O3.H2S/c1-6-16-12(14)9-11(10-15-5)7-8-13(2,3)4;/h11H,6-10H2,1-5H3;1H2/t11-;/m0./s1
InChIKeyBWNSSUYPUJDDPU-MERQFXBCSA-N
XLogP3.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-3,7,7-trimethyloctanoate
CID 138487370
ethyl (3S)-3-(hydroxymethyl)-6,6-dimethyloctanoate
CID 134441365
methyl 4-methoxy-3-(methoxymethyl)butanoate
CID 170299340
dimethyl 3-(methoxymethyl)pentanedioate
CID 141473714
ethyl 3-butylnonanoate
CID 131636821
ethyl 3-tert-butyl-4,4-dimethylpentanoate
CID 22372628
diethyl 3-(2-methoxyacetyl)pentanedioate
CID 141391818
ethyl 3-hydroxy-5-methoxy-3-methylpentanoate
CID 62393447
CID 172843337
CID 172843337
ethyl (3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpentanoate
CID 101084181
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
ethyl 5-methoxy-4-methyl-3-(methylamino)pentanoate
CID 116503368

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane?
The IUPAC name of ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane (CID 157484455) is ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane.
What is the SMILES notation for ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane?
The canonical SMILES for ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane is CCOC(=O)C[C@H](CCC(C)(C)C)COC.S.
What is the InChIKey of ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane?
The InChIKey is BWNSSUYPUJDDPU-MERQFXBCSA-N. The full InChI is InChI=1S/C13H26O3.H2S/c1-6-16-12(14)9-11(10-15-5)7-8-13(2,3)4;/h11H,6-10H2,1-5H3;1H2/t11-;/m0./s1.
What are the key properties of ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane?
ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane has a molecular weight of 264.43 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(methoxymethyl)-6,6-dimethylheptanoate;sulfane is sourced from PubChem (CID 157484455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).