S-(4-methylphenyl) 4-methoxybenzenecarbothioate

C15H14O2S — CID 797384

IUPACS-(4-methylphenyl) 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C15H14O2S/c1-11-3-9-14(10-4-11)18-15(16)12-5-7-13(17-2)8-6-12/h3-10H,1-2H3
InChIKeyOZSJZQZBUUDQQJ-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.94
Rot. Bonds3

About S-(4-methylphenyl) 4-methoxybenzenecarbothioate

S-(4-methylphenyl) 4-methoxybenzenecarbothioate (PubChem CID 797384) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is S-(4-methylphenyl) 4-methoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 4-methoxybenzenecarbothioate
PubChem CID797384
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC NameS-(4-methylphenyl) 4-methoxybenzenecarbothioate
SMILESCOc1ccc(C(=O)Sc2ccc(C)cc2)cc1
InChIInChI=1S/C15H14O2S/c1-11-3-9-14(10-4-11)18-15(16)12-5-7-13(17-2)8-6-12/h3-10H,1-2H3
InChIKeyOZSJZQZBUUDQQJ-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-(4-methylphenyl)sulfanyl 4-methoxybenzenecarbothioate
CID 15469183
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
1-[(Z)-1,2-bis(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 58362282
S-(4-methylphenyl) 3,4,5-trimethoxybenzenecarbothioate
CID 2132141
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
S-(4-methylphenyl) N-(4-methoxyphenyl)carbamothioate
CID 56840073
(Z)-1,2-bis[(4-methoxyphenyl)sulfanyl]ethene-1,2-dithiolate;(Z)-1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiolate;nickel
CID 58219140
S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 797266
1-methoxy-4-methylbenzene;1-methyl-4-methylsulfanylbenzene;1-methyl-4-(4-methylsulfanylphenyl)benzene;1-(4-methylphenyl)ethanone;molecular oxygen
CID 161053566
[4-[4-[4-[4-[4-[4-[4-(4-methoxyphenoxy)benzoyl]phenoxy]phenoxy]benzoyl]phenoxy]phenoxy]phenyl]-(4-methylphenyl)methanone
CID 20643575

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 4-methoxybenzenecarbothioate?
The IUPAC name of S-(4-methylphenyl) 4-methoxybenzenecarbothioate (CID 797384) is S-(4-methylphenyl) 4-methoxybenzenecarbothioate.
What is the SMILES notation for S-(4-methylphenyl) 4-methoxybenzenecarbothioate?
The canonical SMILES for S-(4-methylphenyl) 4-methoxybenzenecarbothioate is COc1ccc(C(=O)Sc2ccc(C)cc2)cc1.
What is the InChIKey of S-(4-methylphenyl) 4-methoxybenzenecarbothioate?
The InChIKey is OZSJZQZBUUDQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-11-3-9-14(10-4-11)18-15(16)12-5-7-13(17-2)8-6-12/h3-10H,1-2H3.
What are the key properties of S-(4-methylphenyl) 4-methoxybenzenecarbothioate?
S-(4-methylphenyl) 4-methoxybenzenecarbothioate 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-(4-methylphenyl) 4-methoxybenzenecarbothioate is sourced from PubChem (CID 797384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).