S-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate

C14H19NO2S2 — CID 14225319

IUPACS-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate
SMILESCC(=O)SC(SCCC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C14H19NO2S2/c1-11(16)19-14(12-7-5-4-6-8-12)18-10-9-13(17)15(2)3/h4-8,14H,9-10H2,1-3H3
InChIKeyVXJFXEYEJDXHJK-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.18
Rot. Bonds6

About S-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate

S-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate (PubChem CID 14225319) has the molecular formula C14H19NO2S2 and a molecular weight of 297.44 g/mol. Its IUPAC name is S-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate.

Molecular Properties

Compound NameS-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate
PubChem CID14225319
Molecular FormulaC14H19NO2S2
Molecular Weight297.44 g/mol
Exact Mass297.09
IUPAC NameS-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate
SMILESCC(=O)SC(SCCC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C14H19NO2S2/c1-11(16)19-14(12-7-5-4-6-8-12)18-10-9-13(17)15(2)3/h4-8,14H,9-10H2,1-3H3
InChIKeyVXJFXEYEJDXHJK-UHFFFAOYSA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Prosulfocarb
CID 62020
N,N-dimethyl-3-[(4-methylphenyl)thio]propanamide
CID 893856
2-(benzylsulfonyl)-N,N-diisobutylacetamide
CID 2218678
Carbamothioic acid, diethyl-, S-(phenylmethyl) ester
CID 12595890
1-{[(4-Methylbenzyl)thio]acetyl}pyrrolidine
CID 875580
2-benzhydrylsulfinyl-N,N-dimethylacetamide
CID 53325625
N-(2-hydroxyethyl)-3-(methylthio)-N-[(2E)-3-phenylprop-2-en-1-yl]propanamide
CID 50972055
2-(Benzhydrylthio)-N,N-dimethylacetamide
CID 53324068
4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 75380070
S-Benzyl dimethylcarbamothioate
CID 12874549
2-(4-methylphenylthio)-N,N-dipropylacetamide
CID 977428
2-(benzylsulfanyl)-N-(prop-2-en-1-yl)propanamide
CID 2888896

Frequently Asked Questions

What is the IUPAC name of S-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate?
The IUPAC name of S-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate (CID 14225319) is S-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate.
What is the SMILES notation for S-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate?
The canonical SMILES for S-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate is CC(=O)SC(SCCC(=O)N(C)C)c1ccccc1.
What is the InChIKey of S-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate?
The InChIKey is VXJFXEYEJDXHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-11(16)19-14(12-7-5-4-6-8-12)18-10-9-13(17)15(2)3/h4-8,14H,9-10H2,1-3H3.
What are the key properties of S-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate?
S-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate has a molecular weight of 297.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[3-(dimethylamino)-3-oxopropyl]sulfanyl-phenylmethyl] ethanethioate is sourced from PubChem (CID 14225319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).