S-(diethylaminosulfanylmethyl) ethanethioate

C7H15NOS2 — CID 175085783

IUPACS-(diethylaminosulfanylmethyl) ethanethioate
SMILESCCN(CC)SCSC(C)=O
InChIInChI=1S/C7H15NOS2/c1-4-8(5-2)11-6-10-7(3)9/h4-6H2,1-3H3
InChIKeyFMVSTDPQUOFMQQ-UHFFFAOYSA-N
MW193.34 g/mol
LogP2.21
Rot. Bonds5

About S-(diethylaminosulfanylmethyl) ethanethioate

S-(diethylaminosulfanylmethyl) ethanethioate (PubChem CID 175085783) has the molecular formula C7H15NOS2 and a molecular weight of 193.34 g/mol. Its IUPAC name is S-(diethylaminosulfanylmethyl) ethanethioate.

Molecular Properties

Compound NameS-(diethylaminosulfanylmethyl) ethanethioate
PubChem CID175085783
Molecular FormulaC7H15NOS2
Molecular Weight193.34 g/mol
Exact Mass193.06
IUPAC NameS-(diethylaminosulfanylmethyl) ethanethioate
SMILESCCN(CC)SCSC(C)=O
InChIInChI=1S/C7H15NOS2/c1-4-8(5-2)11-6-10-7(3)9/h4-6H2,1-3H3
InChIKeyFMVSTDPQUOFMQQ-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.34
LogP ≤ 52.21
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[(acetylsulfanylmethylsulfanylamino)methyl] ethanethioate
CID 20750780
S-(diethylamino) N,N-diethylcarbamothioate
CID 547045
S-(2-iodoethyl) ethanethioate
CID 19083077
S-[2-(2-acetylsulfanylethyldisulfanyl)ethyl] ethanethioate
CID 59080417
S-heptadecyl ethanethioate
CID 540884
S-[(propanoylamino)methyl] ethanethioate
CID 87961608
bis(ethylsulfanyl)carbamothioic S-acid
CID 20529645
S-(2-amino-2-oxoethyl) ethanethioate
CID 5108277
S-[[[acetylsulfanylmethyl(dimethyl)silyl]-dimethylsilyl]methyl] ethanethioate
CID 125479359
bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
butan-2-one;N,N-dimethylmethanamine;ethane
CID 159619561

Frequently Asked Questions

What is the IUPAC name of S-(diethylaminosulfanylmethyl) ethanethioate?
The IUPAC name of S-(diethylaminosulfanylmethyl) ethanethioate (CID 175085783) is S-(diethylaminosulfanylmethyl) ethanethioate.
What is the SMILES notation for S-(diethylaminosulfanylmethyl) ethanethioate?
The canonical SMILES for S-(diethylaminosulfanylmethyl) ethanethioate is CCN(CC)SCSC(C)=O.
What is the InChIKey of S-(diethylaminosulfanylmethyl) ethanethioate?
The InChIKey is FMVSTDPQUOFMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS2/c1-4-8(5-2)11-6-10-7(3)9/h4-6H2,1-3H3.
What are the key properties of S-(diethylaminosulfanylmethyl) ethanethioate?
S-(diethylaminosulfanylmethyl) ethanethioate has a molecular weight of 193.34 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(diethylaminosulfanylmethyl) ethanethioate is sourced from PubChem (CID 175085783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).