1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone

C26H41ClO4S2 — CID 70618536

IUPAC1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone
SMILESCCCCCCCCSC(O)C(=O)c1ccc(Cl)cc1C(=O)C(O)SCCCCCCCC
InChIInChI=1S/C26H41ClO4S2/c1-3-5-7-9-11-13-17-32-25(30)23(28)21-16-15-20(27)19-22(21)24(29)26(31)33-18-14-12-10-8-6-4-2/h15-16,19,25-26,30-31H,3-14,17-18H2,1-2H3
InChIKeyRQXASMKPNUVNFS-UHFFFAOYSA-N
MW517.20 g/mol
LogP7.53
Rot. Bonds20

About 1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone

1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone (PubChem CID 70618536) has the molecular formula C26H41ClO4S2 and a molecular weight of 517.20 g/mol. Its IUPAC name is 1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone.

Molecular Properties

Compound Name1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone
PubChem CID70618536
Molecular FormulaC26H41ClO4S2
Molecular Weight517.20 g/mol
Exact Mass516.21
IUPAC Name1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone
SMILESCCCCCCCCSC(O)C(=O)c1ccc(Cl)cc1C(=O)C(O)SCCCCCCCC
InChIInChI=1S/C26H41ClO4S2/c1-3-5-7-9-11-13-17-32-25(30)23(28)21-16-15-20(27)19-22(21)24(29)26(31)33-18-14-12-10-8-6-4-2/h15-16,19,25-26,30-31H,3-14,17-18H2,1-2H3
InChIKeyRQXASMKPNUVNFS-UHFFFAOYSA-N
XLogP7.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.20
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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ethyl 5-chloro-2-propylsulfanylbenzoate
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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone?
The IUPAC name of 1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone (CID 70618536) is 1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone.
What is the SMILES notation for 1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone?
The canonical SMILES for 1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone is CCCCCCCCSC(O)C(=O)c1ccc(Cl)cc1C(=O)C(O)SCCCCCCCC.
What is the InChIKey of 1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone?
The InChIKey is RQXASMKPNUVNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClO4S2/c1-3-5-7-9-11-13-17-32-25(30)23(28)21-16-15-20(27)19-22(21)24(29)26(31)33-18-14-12-10-8-6-4-2/h15-16,19,25-26,30-31H,3-14,17-18H2,1-2H3.
What are the key properties of 1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone?
1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone has a molecular weight of 517.20 g/mol, XLogP of 7.53, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(2-hydroxy-2-octylsulfanylacetyl)phenyl]-2-hydroxy-2-octylsulfanylethanone is sourced from PubChem (CID 70618536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).