S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate

C18H28FNO4S — CID 146587612

IUPACS-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate
SMILESCSC(=O)COCCCOCCCOc1ccc(NC(C)C)c(F)c1
InChIInChI=1S/C18H28FNO4S/c1-14(2)20-17-7-6-15(12-16(17)19)24-11-5-9-22-8-4-10-23-13-18(21)25-3/h6-7,12,14,20H,4-5,8-11,13H2,1-3H3
InChIKeyFSZXJHNJVURUTN-UHFFFAOYSA-N
MW373.49 g/mol
LogP3.73
Rot. Bonds13

About S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate

S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate (PubChem CID 146587612) has the molecular formula C18H28FNO4S and a molecular weight of 373.49 g/mol. Its IUPAC name is S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate.

Molecular Properties

Compound NameS-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate
PubChem CID146587612
Molecular FormulaC18H28FNO4S
Molecular Weight373.49 g/mol
Exact Mass373.17
IUPAC NameS-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate
SMILESCSC(=O)COCCCOCCCOc1ccc(NC(C)C)c(F)c1
InChIInChI=1S/C18H28FNO4S/c1-14(2)20-17-7-6-15(12-16(17)19)24-11-5-9-22-8-4-10-23-13-18(21)25-3/h6-7,12,14,20H,4-5,8-11,13H2,1-3H3
InChIKeyFSZXJHNJVURUTN-UHFFFAOYSA-N
XLogP3.73
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135175623
1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 146331945
4-methyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]pentan-2-one
CID 146520253
3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135273167
3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one
CID 126654789
1-[5-[3-(propan-2-ylamino)phenoxy]pentoxy]propan-2-one
CID 134582226
1-[2-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 107715807
1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one
CID 135217078
2-[3-[5-[3-(aminomethyl)-4-fluorophenoxy]pentoxy]propoxy]acetic acid;hydrochloride
CID 168969888
1-[4-(3-ethoxypropoxy)-2-fluorophenyl]ethanol
CID 107719818
methyl 2-(2-fluoro-4-methoxyanilino)propanoate
CID 82539504
3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135174884

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate?
The IUPAC name of S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate (CID 146587612) is S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate.
What is the SMILES notation for S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate?
The canonical SMILES for S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate is CSC(=O)COCCCOCCCOc1ccc(NC(C)C)c(F)c1.
What is the InChIKey of S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate?
The InChIKey is FSZXJHNJVURUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO4S/c1-14(2)20-17-7-6-15(12-16(17)19)24-11-5-9-22-8-4-10-23-13-18(21)25-3/h6-7,12,14,20H,4-5,8-11,13H2,1-3H3.
What are the key properties of S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate?
S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate has a molecular weight of 373.49 g/mol, XLogP of 3.73, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate is sourced from PubChem (CID 146587612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).