O-ethyl tritylsulfanylmethanethioate

C22H20OS2 — CID 14898269

IUPACO-ethyl tritylsulfanylmethanethioate
SMILESCCOC(=S)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20OS2/c1-2-23-21(24)25-22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyPOBLFZULQLALMD-UHFFFAOYSA-N
MW364.54 g/mol
LogP6.03
Rot. Bonds5

About O-ethyl tritylsulfanylmethanethioate

O-ethyl tritylsulfanylmethanethioate (PubChem CID 14898269) has the molecular formula C22H20OS2 and a molecular weight of 364.54 g/mol. Its IUPAC name is O-ethyl tritylsulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl tritylsulfanylmethanethioate
PubChem CID14898269
Molecular FormulaC22H20OS2
Molecular Weight364.54 g/mol
Exact Mass364.10
IUPAC NameO-ethyl tritylsulfanylmethanethioate
SMILESCCOC(=S)SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20OS2/c1-2-23-21(24)25-22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3
InChIKeyPOBLFZULQLALMD-UHFFFAOYSA-N
XLogP6.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.54
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

O-ethyl (1-phenylcyclopropyl)sulfanylmethanethioate
CID 86020372
O-ethyl N-(2-phenylpropan-2-yl)carbamothioate
CID 101474964
O-ethyl phenacylsulfanylmethanethioate
CID 3787768
ethyl 2-hydroxy-2,2-diphenylethanimidate
CID 139840851
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
O-ethyl [(2E)-2-hydroxyimino-2-phenylethyl]sulfanylmethanethioate
CID 10848620
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
O-ethyl 2-methylbenzenecarbothioate
CID 54521413
O-ethyl (3-benzylphenyl)sulfanylmethanethioate
CID 87528123
ethyl 2-phenoxycarbothioylsulfanylpropanoate
CID 132530371
ethyl 2-methoxyimino-3-tritylsulfanylpropanoate
CID 118021802

Frequently Asked Questions

What is the IUPAC name of O-ethyl tritylsulfanylmethanethioate?
The IUPAC name of O-ethyl tritylsulfanylmethanethioate (CID 14898269) is O-ethyl tritylsulfanylmethanethioate.
What is the SMILES notation for O-ethyl tritylsulfanylmethanethioate?
The canonical SMILES for O-ethyl tritylsulfanylmethanethioate is CCOC(=S)SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of O-ethyl tritylsulfanylmethanethioate?
The InChIKey is POBLFZULQLALMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20OS2/c1-2-23-21(24)25-22(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,2H2,1H3.
What are the key properties of O-ethyl tritylsulfanylmethanethioate?
O-ethyl tritylsulfanylmethanethioate has a molecular weight of 364.54 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl tritylsulfanylmethanethioate is sourced from PubChem (CID 14898269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).