S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate

C19H22O3S — CID 18791383

IUPACS-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate
SMILESCOc1ccc(COCCCc2ccccc2C(=O)SC)cc1
InChIInChI=1S/C19H22O3S/c1-21-17-11-9-15(10-12-17)14-22-13-5-7-16-6-3-4-8-18(16)19(20)23-2/h3-4,6,8-12H,5,7,13-14H2,1-2H3
InChIKeyJBSIHQCTWZDODB-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.35
Rot. Bonds8

About S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate

S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate (PubChem CID 18791383) has the molecular formula C19H22O3S and a molecular weight of 330.45 g/mol. Its IUPAC name is S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate.

Molecular Properties

Compound NameS-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate
PubChem CID18791383
Molecular FormulaC19H22O3S
Molecular Weight330.45 g/mol
Exact Mass330.13
IUPAC NameS-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate
SMILESCOc1ccc(COCCCc2ccccc2C(=O)SC)cc1
InChIInChI=1S/C19H22O3S/c1-21-17-11-9-15(10-12-17)14-22-13-5-7-16-6-3-4-8-18(16)19(20)23-2/h3-4,6,8-12H,5,7,13-14H2,1-2H3
InChIKeyJBSIHQCTWZDODB-UHFFFAOYSA-N
XLogP4.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Ethoxybenzylidene)-1-tetralone
CID 5702490
1,1'-(1,6-Hexanediyl) bis(4-methoxybenzoate)
CID 4926787
Ethyl 4-(phenylmethoxy)benzoate
CID 191414
1-{4-[(2-Methylphenyl)methoxy]phenyl}ethan-1-one
CID 5200300
3-(4-Methoxyphenyl)-1h-isochromen-1-one
CID 275900
1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
(2E)-3-(4-Ethoxyphenyl)-1-phenylprop-2-en-1-one
CID 5717021
5-(4-Methoxy-phenyl)-1-phenyl-penta-2,4-dien-1-one
CID 10539553
2-(4-Methoxyphenyl)benzaldehyde
CID 1393220
7-Methoxy-3-phenyl-1H-isothiochromen-4(3H)-one
CID 308180
(6E)-6-[(4-methoxyphenyl)methylene]-8,9-dihydro-7H-benzo[7]annulen-5-one
CID 5351433
2-[[4-(2-Fluoropropoxy)phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756172

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate?
The IUPAC name of S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate (CID 18791383) is S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate.
What is the SMILES notation for S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate?
The canonical SMILES for S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate is COc1ccc(COCCCc2ccccc2C(=O)SC)cc1.
What is the InChIKey of S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate?
The InChIKey is JBSIHQCTWZDODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3S/c1-21-17-11-9-15(10-12-17)14-22-13-5-7-16-6-3-4-8-18(16)19(20)23-2/h3-4,6,8-12H,5,7,13-14H2,1-2H3.
What are the key properties of S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate?
S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate has a molecular weight of 330.45 g/mol, XLogP of 4.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-[3-[(4-methoxyphenyl)methoxy]propyl]benzenecarbothioate is sourced from PubChem (CID 18791383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).