2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone

C14H18OS3 — CID 2798084

IUPAC2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSC(=S)SC(C)(C)C)cc1
InChIInChI=1S/C14H18OS3/c1-10-5-7-11(8-6-10)12(15)9-17-13(16)18-14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyCTOFRNVQVCSZGV-UHFFFAOYSA-N
MW298.50 g/mol
LogP4.73
Rot. Bonds3

About 2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone

2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone (PubChem CID 2798084) has the molecular formula C14H18OS3 and a molecular weight of 298.50 g/mol. Its IUPAC name is 2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone
PubChem CID2798084
Molecular FormulaC14H18OS3
Molecular Weight298.50 g/mol
Exact Mass298.05
IUPAC Name2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CSC(=S)SC(C)(C)C)cc1
InChIInChI=1S/C14H18OS3/c1-10-5-7-11(8-6-10)12(15)9-17-13(16)18-14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyCTOFRNVQVCSZGV-UHFFFAOYSA-N
XLogP4.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone (CID 2798084) is 2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CSC(=S)SC(C)(C)C)cc1.
What is the InChIKey of 2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone?
The InChIKey is CTOFRNVQVCSZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS3/c1-10-5-7-11(8-6-10)12(15)9-17-13(16)18-14(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of 2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone?
2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone has a molecular weight of 298.50 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanylcarbothioylsulfanyl-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 2798084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).