3-(dimethylamino)propyl 3-sulfanylpropanoate

C8H17NO2S — CID 71427111

IUPAC3-(dimethylamino)propyl 3-sulfanylpropanoate
SMILESCN(C)CCCOC(=O)CCS
InChIInChI=1S/C8H17NO2S/c1-9(2)5-3-6-11-8(10)4-7-12/h12H,3-7H2,1-2H3
InChIKeyHIHVBQFTRJZJIE-UHFFFAOYSA-N
MW191.30 g/mol
LogP0.80
Rot. Bonds6

About 3-(dimethylamino)propyl 3-sulfanylpropanoate

3-(dimethylamino)propyl 3-sulfanylpropanoate (PubChem CID 71427111) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-(dimethylamino)propyl 3-sulfanylpropanoate.

Molecular Properties

Compound Name3-(dimethylamino)propyl 3-sulfanylpropanoate
PubChem CID71427111
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-(dimethylamino)propyl 3-sulfanylpropanoate
SMILESCN(C)CCCOC(=O)CCS
InChIInChI=1S/C8H17NO2S/c1-9(2)5-3-6-11-8(10)4-7-12/h12H,3-7H2,1-2H3
InChIKeyHIHVBQFTRJZJIE-UHFFFAOYSA-N
XLogP0.80
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.80
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

3-sulfanylpropyl 3-sulfanylpropanoate
CID 54539793
butyl 4-(dimethylamino)butanoate
CID 89434908
bis(butyl 3-sulfanylpropanoate);zinc
CID 87181906
3-(dimethylamino)propyl 3-methylbutanoate
CID 58070061
3-O-[3-(dimethylamino)propyl] 1-O-methyl propanedioate
CID 168950303
4-(dimethylamino)butyl (6Z,12Z)-15-sulfanylpentadeca-6,12-dienoate
CID 167093433
10-hydroxydecyl 3-sulfanylpropanoate
CID 88779381
dodecyl 3-(dimethylamino)propanoate
CID 11483031
3-(dimethylamino)propyl 2-methyl-2-sulfanylpropanoate
CID 163919328
bis(3-sulfanylpropyl) hexanedioate
CID 57182760
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
CID 168758094

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl 3-sulfanylpropanoate?
The IUPAC name of 3-(dimethylamino)propyl 3-sulfanylpropanoate (CID 71427111) is 3-(dimethylamino)propyl 3-sulfanylpropanoate.
What is the SMILES notation for 3-(dimethylamino)propyl 3-sulfanylpropanoate?
The canonical SMILES for 3-(dimethylamino)propyl 3-sulfanylpropanoate is CN(C)CCCOC(=O)CCS.
What is the InChIKey of 3-(dimethylamino)propyl 3-sulfanylpropanoate?
The InChIKey is HIHVBQFTRJZJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-9(2)5-3-6-11-8(10)4-7-12/h12H,3-7H2,1-2H3.
What are the key properties of 3-(dimethylamino)propyl 3-sulfanylpropanoate?
3-(dimethylamino)propyl 3-sulfanylpropanoate has a molecular weight of 191.30 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl 3-sulfanylpropanoate is sourced from PubChem (CID 71427111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).