S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate

C18H20OS — CID 15577914

IUPACS-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate
SMILESCc1c(C)c(C)c(SC(=O)c2ccccc2)c(C)c1C
InChIInChI=1S/C18H20OS/c1-11-12(2)14(4)17(15(5)13(11)3)20-18(19)16-9-7-6-8-10-16/h6-10H,1-5H3
InChIKeySBMPFTNFTJCIDV-UHFFFAOYSA-N
MW284.42 g/mol
LogP5.16
Rot. Bonds2

About S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate

S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate (PubChem CID 15577914) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate
PubChem CID15577914
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC NameS-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate
SMILESCc1c(C)c(C)c(SC(=O)c2ccccc2)c(C)c1C
InChIInChI=1S/C18H20OS/c1-11-12(2)14(4)17(15(5)13(11)3)20-18(19)16-9-7-6-8-10-16/h6-10H,1-5H3
InChIKeySBMPFTNFTJCIDV-UHFFFAOYSA-N
XLogP5.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
CID 569413
S-methylsulfanyl benzenecarbothioate
CID 15469185
2,3,4,5-tetramethyl-6-phenacylsulfanylbenzoic acid
CID 20691400
S-amino benzenecarbothioate
CID 569822
S-[5,9,10,14,15,19,20-heptakis(benzoylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl] benzenecarbothioate
CID 134871610
S-(2-methylhydrazinyl) benzenecarbothioate
CID 90998429
hydrazine;S-methylsulfanyl benzenecarbothioate
CID 174795675
CID 173404741
CID 173404741
S-(tert-butylamino) benzenecarbothioate
CID 151499955
(2-hydroxy-3,4,5,6-tetramethylphenyl)-phenylmethanone
CID 174405898
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505

Frequently Asked Questions

What is the IUPAC name of S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate?
The IUPAC name of S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate (CID 15577914) is S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate.
What is the SMILES notation for S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate?
The canonical SMILES for S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate is Cc1c(C)c(C)c(SC(=O)c2ccccc2)c(C)c1C.
What is the InChIKey of S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate?
The InChIKey is SBMPFTNFTJCIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c1-11-12(2)14(4)17(15(5)13(11)3)20-18(19)16-9-7-6-8-10-16/h6-10H,1-5H3.
What are the key properties of S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate?
S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate has a molecular weight of 284.42 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,3,4,5,6-pentamethylphenyl) benzenecarbothioate is sourced from PubChem (CID 15577914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).