2-hydroxy-1-octylsulfanyltridecan-4-one

C21H42O2S — CID 57234152

IUPAC2-hydroxy-1-octylsulfanyltridecan-4-one
SMILESCCCCCCCCCC(=O)CC(O)CSCCCCCCCC
InChIInChI=1S/C21H42O2S/c1-3-5-7-9-11-12-14-16-20(22)18-21(23)19-24-17-15-13-10-8-6-4-2/h21,23H,3-19H2,1-2H3
InChIKeySYMPQPRMSAJGNP-UHFFFAOYSA-N
MW358.63 g/mol
LogP6.54
Rot. Bonds19

About 2-hydroxy-1-octylsulfanyltridecan-4-one

2-hydroxy-1-octylsulfanyltridecan-4-one (PubChem CID 57234152) has the molecular formula C21H42O2S and a molecular weight of 358.63 g/mol. Its IUPAC name is 2-hydroxy-1-octylsulfanyltridecan-4-one.

Molecular Properties

Compound Name2-hydroxy-1-octylsulfanyltridecan-4-one
PubChem CID57234152
Molecular FormulaC21H42O2S
Molecular Weight358.63 g/mol
Exact Mass358.29
IUPAC Name2-hydroxy-1-octylsulfanyltridecan-4-one
SMILESCCCCCCCCCC(=O)CC(O)CSCCCCCCCC
InChIInChI=1S/C21H42O2S/c1-3-5-7-9-11-12-14-16-20(22)18-21(23)19-24-17-15-13-10-8-6-4-2/h21,23H,3-19H2,1-2H3
InChIKeySYMPQPRMSAJGNP-UHFFFAOYSA-N
XLogP6.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.63
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-octylsulfanyltridecan-4-one?
The IUPAC name of 2-hydroxy-1-octylsulfanyltridecan-4-one (CID 57234152) is 2-hydroxy-1-octylsulfanyltridecan-4-one.
What is the SMILES notation for 2-hydroxy-1-octylsulfanyltridecan-4-one?
The canonical SMILES for 2-hydroxy-1-octylsulfanyltridecan-4-one is CCCCCCCCCC(=O)CC(O)CSCCCCCCCC.
What is the InChIKey of 2-hydroxy-1-octylsulfanyltridecan-4-one?
The InChIKey is SYMPQPRMSAJGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2S/c1-3-5-7-9-11-12-14-16-20(22)18-21(23)19-24-17-15-13-10-8-6-4-2/h21,23H,3-19H2,1-2H3.
What are the key properties of 2-hydroxy-1-octylsulfanyltridecan-4-one?
2-hydroxy-1-octylsulfanyltridecan-4-one has a molecular weight of 358.63 g/mol, XLogP of 6.54, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-octylsulfanyltridecan-4-one is sourced from PubChem (CID 57234152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).