ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate

C14H29NO3S — CID 63857434

IUPACethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
SMILESCCOC(=O)C(C)(CCCCSCCCOC)NC
InChIInChI=1S/C14H29NO3S/c1-5-18-13(16)14(2,15-3)9-6-7-11-19-12-8-10-17-4/h15H,5-12H2,1-4H3
InChIKeyFFVUYJUNZDYSMS-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.47
Rot. Bonds12

About ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate

ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate (PubChem CID 63857434) has the molecular formula C14H29NO3S and a molecular weight of 291.46 g/mol. Its IUPAC name is ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate.

Molecular Properties

Compound Nameethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
PubChem CID63857434
Molecular FormulaC14H29NO3S
Molecular Weight291.46 g/mol
Exact Mass291.19
IUPAC Nameethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate
SMILESCCOC(=O)C(C)(CCCCSCCCOC)NC
InChIInChI=1S/C14H29NO3S/c1-5-18-13(16)14(2,15-3)9-6-7-11-19-12-8-10-17-4/h15H,5-12H2,1-4H3
InChIKeyFFVUYJUNZDYSMS-UHFFFAOYSA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 63856162
ethyl 6-[2-(2-methoxyethoxy)ethoxy]-2-methyl-2-(methylamino)hexanoate
CID 104565496
ethyl 4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(methylamino)butanoate
CID 103180000
ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate
CID 63855424
ethyl 6-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)hexanoate
CID 63119967
ethyl 6-[2-methoxyethyl(propan-2-yl)amino]-2-methyl-2-(methylamino)hexanoate
CID 82940420
methyl 2-amino-6-(3-methoxypropylsulfanyl)-2-methylhexanoate
CID 55261313
6-(3-methoxypropylsulfanyl)-2,2-dimethylhexanoic acid
CID 106714500
ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate
CID 107755513
ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate
CID 62254728
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791726
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate?
The IUPAC name of ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate (CID 63857434) is ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate.
What is the SMILES notation for ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate?
The canonical SMILES for ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate is CCOC(=O)C(C)(CCCCSCCCOC)NC.
What is the InChIKey of ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate?
The InChIKey is FFVUYJUNZDYSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO3S/c1-5-18-13(16)14(2,15-3)9-6-7-11-19-12-8-10-17-4/h15H,5-12H2,1-4H3.
What are the key properties of ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate?
ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate has a molecular weight of 291.46 g/mol, XLogP of 2.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-methoxypropylsulfanyl)-2-methyl-2-(methylamino)hexanoate is sourced from PubChem (CID 63857434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).