S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate

C17H18O4S — CID 2132141

IUPACS-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate
SMILESCOc1cc(C(=O)Sc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C17H18O4S/c1-11-5-7-13(8-6-11)22-17(18)12-9-14(19-2)16(21-4)15(10-12)20-3/h5-10H,1-4H3
InChIKeyMVEYULWONHLZAX-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.95
Rot. Bonds5

About S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate

S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate (PubChem CID 2132141) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate
PubChem CID2132141
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC NameS-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate
SMILESCOc1cc(C(=O)Sc2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C17H18O4S/c1-11-5-7-13(8-6-11)22-17(18)12-9-14(19-2)16(21-4)15(10-12)20-3/h5-10H,1-4H3
InChIKeyMVEYULWONHLZAX-UHFFFAOYSA-N
XLogP3.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
S-pyrimidin-2-yl 3,4,5-trimethoxybenzenecarbothioate
CID 4749807
3,4,5-trimethoxy-N'-[1-(4-methylphenyl)ethenyl]benzohydrazide
CID 2352026
S-(2-methoxyphenyl) 4-methylbenzenecarbothioate
CID 71424102
[4-(4-methylphenyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28760
4-methyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 769086
S-(3,4,5-trimethoxyphenyl) 3-amino-4-(hydroxymethyl)benzenecarbothioate
CID 58360131
3,4,5-trimethoxy-N-[2-methyl-1-(4-methylphenyl)propan-2-yl]benzamide
CID 110601722
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
3-chloro-4,5-dimethoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 9475893
(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate
CID 8915383
(3-fluoro-5-methylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 146006913

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate?
The IUPAC name of S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate (CID 2132141) is S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate.
What is the SMILES notation for S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate?
The canonical SMILES for S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate is COc1cc(C(=O)Sc2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate?
The InChIKey is MVEYULWONHLZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-11-5-7-13(8-6-11)22-17(18)12-9-14(19-2)16(21-4)15(10-12)20-3/h5-10H,1-4H3.
What are the key properties of S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate?
S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate has a molecular weight of 318.39 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate is sourced from PubChem (CID 2132141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).