S-(2-methoxyphenyl) 4-methylbenzenecarbothioate

C15H14O2S — CID 71424102

IUPACS-(2-methoxyphenyl) 4-methylbenzenecarbothioate
SMILESCOc1ccccc1SC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H14O2S/c1-11-7-9-12(10-8-11)15(16)18-14-6-4-3-5-13(14)17-2/h3-10H,1-2H3
InChIKeyVDZODVRJONQTFT-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.94
Rot. Bonds3

About S-(2-methoxyphenyl) 4-methylbenzenecarbothioate

S-(2-methoxyphenyl) 4-methylbenzenecarbothioate (PubChem CID 71424102) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is S-(2-methoxyphenyl) 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-(2-methoxyphenyl) 4-methylbenzenecarbothioate
PubChem CID71424102
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC NameS-(2-methoxyphenyl) 4-methylbenzenecarbothioate
SMILESCOc1ccccc1SC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H14O2S/c1-11-7-9-12(10-8-11)15(16)18-14-6-4-3-5-13(14)17-2/h3-10H,1-2H3
InChIKeyVDZODVRJONQTFT-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl] 4-methylbenzenecarbothioate
CID 177436711
(2R)-2-(2-methoxyphenoxy)-1-(4-methylphenyl)propan-1-one
CID 898478
S-(4-methylphenyl) 4-methoxybenzenecarbothioate
CID 797384
2-methoxy-N-[(4-methylphenyl)-phenylmethylidene]benzamide
CID 4674835
S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate
CID 2132141
[2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-methoxybenzoate
CID 2926237
1,3-bis[(2-methoxyphenyl)sulfanyl]urea
CID 123582415
(Z)-3-(2-methoxyphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 83564407
S-(2-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanethioate
CID 91716683
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561
1-(4-methylphenyl)-2-(2-methylsulfanylphenoxy)propan-1-one
CID 63647844
2-(2-methoxyphenyl)sulfanylpropanedioate
CID 19934779

Frequently Asked Questions

What is the IUPAC name of S-(2-methoxyphenyl) 4-methylbenzenecarbothioate?
The IUPAC name of S-(2-methoxyphenyl) 4-methylbenzenecarbothioate (CID 71424102) is S-(2-methoxyphenyl) 4-methylbenzenecarbothioate.
What is the SMILES notation for S-(2-methoxyphenyl) 4-methylbenzenecarbothioate?
The canonical SMILES for S-(2-methoxyphenyl) 4-methylbenzenecarbothioate is COc1ccccc1SC(=O)c1ccc(C)cc1.
What is the InChIKey of S-(2-methoxyphenyl) 4-methylbenzenecarbothioate?
The InChIKey is VDZODVRJONQTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-11-7-9-12(10-8-11)15(16)18-14-6-4-3-5-13(14)17-2/h3-10H,1-2H3.
What are the key properties of S-(2-methoxyphenyl) 4-methylbenzenecarbothioate?
S-(2-methoxyphenyl) 4-methylbenzenecarbothioate has a molecular weight of 258.34 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methoxyphenyl) 4-methylbenzenecarbothioate is sourced from PubChem (CID 71424102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).