3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate

C9H19NO2S — CID 163919328

IUPAC3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate
SMILESCN(C)CCCOC(=O)C(C)(C)S
InChIInChI=1S/C9H19NO2S/c1-9(2,13)8(11)12-7-5-6-10(3)4/h13H,5-7H2,1-4H3
InChIKeyQZBDVNXUQXFROZ-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.19
Rot. Bonds5

About 3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate

3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate (PubChem CID 163919328) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate
PubChem CID163919328
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate
SMILESCN(C)CCCOC(=O)C(C)(C)S
InChIInChI=1S/C9H19NO2S/c1-9(2,13)8(11)12-7-5-6-10(3)4/h13H,5-7H2,1-4H3
InChIKeyQZBDVNXUQXFROZ-UHFFFAOYSA-N
XLogP1.19
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
pentyl 2-methyl-2-sulfanylpropanoate
CID 87712895
2-(dimethylamino)ethyl 2-methyl-2-sulfanylbutanoate
CID 170292984
3-(dimethylamino)propyl 3-methylbutanoate
CID 58070061
3-(dimethylamino)propyl 3-sulfanylpropanoate
CID 71427111
3-(dimethylamino)propyl 2-(2,2-dimethylpropyl)-2,3,3,4-tetramethylpent-4-enoate
CID 90955762
2-(dimethylamino)ethyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 89069139
3-(dimethylamino)propyl 2-butylheptanoate
CID 90858053
3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate
CID 168950303
16-(dimethylamino)hexadecyl hydrogen carbonate
CID 177225064
10-(dimethylamino)decyl methyl carbonate;ethane
CID 177226338

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate?
The IUPAC name of 3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate (CID 163919328) is 3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate.
What is the SMILES notation for 3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate?
The canonical SMILES for 3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate is CN(C)CCCOC(=O)C(C)(C)S.
What is the InChIKey of 3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate?
The InChIKey is QZBDVNXUQXFROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-9(2,13)8(11)12-7-5-6-10(3)4/h13H,5-7H2,1-4H3.
What are the key properties of 3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate?
3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate has a molecular weight of 205.32 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate is sourced from PubChem (CID 163919328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).