2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol

C25H44O2S — CID 15338931

IUPAC2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol
SMILESCCCCCCCCCCOC(CO)CSCCCCCCc1ccccc1
InChIInChI=1S/C25H44O2S/c1-2-3-4-5-6-7-9-15-20-27-25(22-26)23-28-21-16-10-8-12-17-24-18-13-11-14-19-24/h11,13-14,18-19,25-26H,2-10,12,15-17,20-23H2,1H3
InChIKeyMBUPKGOYLSNTTH-UHFFFAOYSA-N
MW408.69 g/mol
LogP7.04
Rot. Bonds20

About 2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol

2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol (PubChem CID 15338931) has the molecular formula C25H44O2S and a molecular weight of 408.69 g/mol. Its IUPAC name is 2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol
PubChem CID15338931
Molecular FormulaC25H44O2S
Molecular Weight408.69 g/mol
Exact Mass408.31
IUPAC Name2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol
SMILESCCCCCCCCCCOC(CO)CSCCCCCCc1ccccc1
InChIInChI=1S/C25H44O2S/c1-2-3-4-5-6-7-9-15-20-27-25(22-26)23-28-21-16-10-8-12-17-24-18-13-11-14-19-24/h11,13-14,18-19,25-26H,2-10,12,15-17,20-23H2,1H3
InChIKeyMBUPKGOYLSNTTH-UHFFFAOYSA-N
XLogP7.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.69
LogP ≤ 57.04
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-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol?
The IUPAC name of 2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol (CID 15338931) is 2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol.
What is the SMILES notation for 2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol?
The canonical SMILES for 2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol is CCCCCCCCCCOC(CO)CSCCCCCCc1ccccc1.
What is the InChIKey of 2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol?
The InChIKey is MBUPKGOYLSNTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2S/c1-2-3-4-5-6-7-9-15-20-27-25(22-26)23-28-21-16-10-8-12-17-24-18-13-11-14-19-24/h11,13-14,18-19,25-26H,2-10,12,15-17,20-23H2,1H3.
What are the key properties of 2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol?
2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol has a molecular weight of 408.69 g/mol, XLogP of 7.04, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-3-(6-phenylhexylsulfanyl)propan-1-ol is sourced from PubChem (CID 15338931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).