ethyl 4-hydroxybenzenecarbodithioate

C9H10OS2 — CID 137189975

IUPACethyl 4-hydroxybenzenecarbodithioate
SMILESCCSC(=S)c1ccc(O)cc1
InChIInChI=1S/C9H10OS2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
InChIKeyMTRLJMTYLILYPI-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.82
Rot. Bonds2

About ethyl 4-hydroxybenzenecarbodithioate

ethyl 4-hydroxybenzenecarbodithioate (PubChem CID 137189975) has the molecular formula C9H10OS2 and a molecular weight of 198.31 g/mol. Its IUPAC name is ethyl 4-hydroxybenzenecarbodithioate.

Molecular Properties

Compound Nameethyl 4-hydroxybenzenecarbodithioate
PubChem CID137189975
Molecular FormulaC9H10OS2
Molecular Weight198.31 g/mol
Exact Mass198.02
IUPAC Nameethyl 4-hydroxybenzenecarbodithioate
SMILESCCSC(=S)c1ccc(O)cc1
InChIInChI=1S/C9H10OS2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
InChIKeyMTRLJMTYLILYPI-UHFFFAOYSA-N
XLogP2.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxybenzenecarbodithioate?
The IUPAC name of ethyl 4-hydroxybenzenecarbodithioate (CID 137189975) is ethyl 4-hydroxybenzenecarbodithioate.
What is the SMILES notation for ethyl 4-hydroxybenzenecarbodithioate?
The canonical SMILES for ethyl 4-hydroxybenzenecarbodithioate is CCSC(=S)c1ccc(O)cc1.
What is the InChIKey of ethyl 4-hydroxybenzenecarbodithioate?
The InChIKey is MTRLJMTYLILYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10OS2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3.
What are the key properties of ethyl 4-hydroxybenzenecarbodithioate?
ethyl 4-hydroxybenzenecarbodithioate has a molecular weight of 198.31 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxybenzenecarbodithioate is sourced from PubChem (CID 137189975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).