S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate

C19H20O3S — CID 86099043

IUPACS-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate
SMILESCCCC(SC(=O)c1ccccc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H20O3S/c1-3-7-17(23-19(21)15-8-5-4-6-9-15)18(20)14-10-12-16(22-2)13-11-14/h4-6,8-13,17H,3,7H2,1-2H3
InChIKeyJHACRVFAPBXNLL-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.62
Rot. Bonds7

About S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate

S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate (PubChem CID 86099043) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate
PubChem CID86099043
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC NameS-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate
SMILESCCCC(SC(=O)c1ccccc1)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H20O3S/c1-3-7-17(23-19(21)15-8-5-4-6-9-15)18(20)14-10-12-16(22-2)13-11-14/h4-6,8-13,17H,3,7H2,1-2H3
InChIKeyJHACRVFAPBXNLL-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
(2S)-2-(4-methoxyphenyl)sulfanyl-1,4-diphenylbutane-1,4-dione
CID 1471338
2-benzoyl-1-(4-methoxyphenyl)-3,4-diphenylbutane-1,4-dione
CID 122221336
S-phenacyl 4-methoxybenzenecarbothioate
CID 135051267
2-(aminomethyl)-1-(4-methoxyphenyl)pentan-1-one
CID 116574552
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
2-(2-aminophenoxy)-1-(4-methoxyphenyl)pentan-1-one
CID 46307454
2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione
CID 14434324
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
4-(4-methoxyphenyl)-2-methyl-1-phenylbutan-1-one
CID 104845102
(3-methyl-4-oxo-4-phenylbutyl) 4-methoxybenzoate
CID 102488196

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate?
The IUPAC name of S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate (CID 86099043) is S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate.
What is the SMILES notation for S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate?
The canonical SMILES for S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate is CCCC(SC(=O)c1ccccc1)C(=O)c1ccc(OC)cc1.
What is the InChIKey of S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate?
The InChIKey is JHACRVFAPBXNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-3-7-17(23-19(21)15-8-5-4-6-9-15)18(20)14-10-12-16(22-2)13-11-14/h4-6,8-13,17H,3,7H2,1-2H3.
What are the key properties of S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate?
S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate has a molecular weight of 328.43 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-methoxyphenyl)-1-oxopentan-2-yl] benzenecarbothioate is sourced from PubChem (CID 86099043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).