2-(imidazole-1-carbothioylsulfanyl)ethyl acetate

C8H10N2O2S2 — CID 53303033

IUPAC2-(imidazole-1-carbothioylsulfanyl)ethyl acetate
SMILESCC(=O)OCCSC(=S)n1ccnc1
InChIInChI=1S/C8H10N2O2S2/c1-7(11)12-4-5-14-8(13)10-3-2-9-6-10/h2-3,6H,4-5H2,1H3
InChIKeyLWJOMVFPNNPTON-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.31
Rot. Bonds3

About 2-(imidazole-1-carbothioylsulfanyl)ethyl acetate

2-(imidazole-1-carbothioylsulfanyl)ethyl acetate (PubChem CID 53303033) has the molecular formula C8H10N2O2S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-(imidazole-1-carbothioylsulfanyl)ethyl acetate.

Molecular Properties

Compound Name2-(imidazole-1-carbothioylsulfanyl)ethyl acetate
PubChem CID53303033
Molecular FormulaC8H10N2O2S2
Molecular Weight230.31 g/mol
Exact Mass230.02
IUPAC Name2-(imidazole-1-carbothioylsulfanyl)ethyl acetate
SMILESCC(=O)OCCSC(=S)n1ccnc1
InChIInChI=1S/C8H10N2O2S2/c1-7(11)12-4-5-14-8(13)10-3-2-9-6-10/h2-3,6H,4-5H2,1H3
InChIKeyLWJOMVFPNNPTON-UHFFFAOYSA-N
XLogP1.31
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(imidazole-1-carbothioylsulfanyl)ethyl acetate?
The IUPAC name of 2-(imidazole-1-carbothioylsulfanyl)ethyl acetate (CID 53303033) is 2-(imidazole-1-carbothioylsulfanyl)ethyl acetate.
What is the SMILES notation for 2-(imidazole-1-carbothioylsulfanyl)ethyl acetate?
The canonical SMILES for 2-(imidazole-1-carbothioylsulfanyl)ethyl acetate is CC(=O)OCCSC(=S)n1ccnc1.
What is the InChIKey of 2-(imidazole-1-carbothioylsulfanyl)ethyl acetate?
The InChIKey is LWJOMVFPNNPTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S2/c1-7(11)12-4-5-14-8(13)10-3-2-9-6-10/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-(imidazole-1-carbothioylsulfanyl)ethyl acetate?
2-(imidazole-1-carbothioylsulfanyl)ethyl acetate has a molecular weight of 230.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(imidazole-1-carbothioylsulfanyl)ethyl acetate is sourced from PubChem (CID 53303033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).