2-[3-(dimethylamino)propylsulfanyl]ethyl acetate

C9H19NO2S — CID 165003519

IUPAC2-[3-(dimethylamino)propylsulfanyl]ethyl acetate
SMILESCC(=O)OCCSCCCN(C)C
InChIInChI=1S/C9H19NO2S/c1-9(11)12-6-8-13-7-4-5-10(2)3/h4-8H2,1-3H3
InChIKeyGPKSZRPWSXIGMG-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.23
Rot. Bonds7

About 2-[3-(dimethylamino)propylsulfanyl]ethyl acetate

2-[3-(dimethylamino)propylsulfanyl]ethyl acetate (PubChem CID 165003519) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylsulfanyl]ethyl acetate.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylsulfanyl]ethyl acetate
PubChem CID165003519
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-[3-(dimethylamino)propylsulfanyl]ethyl acetate
SMILESCC(=O)OCCSCCCN(C)C
InChIInChI=1S/C9H19NO2S/c1-9(11)12-6-8-13-7-4-5-10(2)3/h4-8H2,1-3H3
InChIKeyGPKSZRPWSXIGMG-UHFFFAOYSA-N
XLogP1.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6,6-difluorohexylsulfanyl)ethyl acetate
CID 174722080
2-(hydroxymethylsulfanyl)ethyl acetate
CID 141072584
2-(7,7,7-trifluoroheptylsulfanyl)ethyl acetate
CID 174721857
2-(chloromethylsulfanyl)ethyl acetate
CID 12899610
2-aminosulfanylethyl acetate;ethane
CID 170712445
2-[2-acetyloxyethyl-[3-[bis(2-acetyloxyethyl)amino]propyl]amino]ethyl acetate
CID 57261073
3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid
CID 114524661
3-(dimethylamino)propylsulfanylurea
CID 174340233
2-[10-[3-(dimethylamino)propyl]anthracen-9-yl]ethyl acetate
CID 1201739
11-acetyloxyundecyl acetate
CID 87784419
2-[2-[N-[2-(2-acetyloxyethylsulfanyl)ethyl]-4-[3-[4-[bis[2-(2-acetyloxyethylsulfanyl)ethyl]amino]phenyl]-2,4-dioxocyclobutyl]anilino]ethylsulfanyl]ethyl acetate
CID 102307741
3-(4,4-dimethoxy-4-silylbutyl)sulfanylpropyl acetate
CID 173149088

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylsulfanyl]ethyl acetate?
The IUPAC name of 2-[3-(dimethylamino)propylsulfanyl]ethyl acetate (CID 165003519) is 2-[3-(dimethylamino)propylsulfanyl]ethyl acetate.
What is the SMILES notation for 2-[3-(dimethylamino)propylsulfanyl]ethyl acetate?
The canonical SMILES for 2-[3-(dimethylamino)propylsulfanyl]ethyl acetate is CC(=O)OCCSCCCN(C)C.
What is the InChIKey of 2-[3-(dimethylamino)propylsulfanyl]ethyl acetate?
The InChIKey is GPKSZRPWSXIGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-9(11)12-6-8-13-7-4-5-10(2)3/h4-8H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)propylsulfanyl]ethyl acetate?
2-[3-(dimethylamino)propylsulfanyl]ethyl acetate has a molecular weight of 205.32 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylsulfanyl]ethyl acetate is sourced from PubChem (CID 165003519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).