S-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate

C10H17NO3S2 — CID 134858126

IUPACS-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate
SMILESCCNC(=O)C(CSC(C)=O)CSC(C)=O
InChIInChI=1S/C10H17NO3S2/c1-4-11-10(14)9(5-15-7(2)12)6-16-8(3)13/h9H,4-6H2,1-3H3,(H,11,14)
InChIKeyGGHKCPHOLKWWQP-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.30
Rot. Bonds6

About S-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate

S-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate (PubChem CID 134858126) has the molecular formula C10H17NO3S2 and a molecular weight of 263.38 g/mol. Its IUPAC name is S-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate
PubChem CID134858126
Molecular FormulaC10H17NO3S2
Molecular Weight263.38 g/mol
Exact Mass263.06
IUPAC NameS-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate
SMILESCCNC(=O)C(CSC(C)=O)CSC(C)=O
InChIInChI=1S/C10H17NO3S2/c1-4-11-10(14)9(5-15-7(2)12)6-16-8(3)13/h9H,4-6H2,1-3H3,(H,11,14)
InChIKeyGGHKCPHOLKWWQP-UHFFFAOYSA-N
XLogP1.30
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate?
The IUPAC name of S-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate (CID 134858126) is S-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate is CCNC(=O)C(CSC(C)=O)CSC(C)=O.
What is the InChIKey of S-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate?
The InChIKey is GGHKCPHOLKWWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S2/c1-4-11-10(14)9(5-15-7(2)12)6-16-8(3)13/h9H,4-6H2,1-3H3,(H,11,14).
What are the key properties of S-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate?
S-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate has a molecular weight of 263.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(acetylsulfanylmethyl)-3-(ethylamino)-3-oxopropyl] ethanethioate is sourced from PubChem (CID 134858126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).