1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol

C29H52O2S — CID 140991763

IUPAC1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol
SMILESCCCCCCCCCCOC(O)CCSCCCCCCCCCCc1ccccc1
InChIInChI=1S/C29H52O2S/c1-2-3-4-5-6-10-13-19-25-31-29(30)24-27-32-26-20-14-11-8-7-9-12-16-21-28-22-17-15-18-23-28/h15,17-18,22-23,29-30H,2-14,16,19-21,24-27H2,1H3
InChIKeyHEYPVKUIJBERQA-UHFFFAOYSA-N
MW464.80 g/mol
LogP8.95
Rot. Bonds24

About 1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol

1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol (PubChem CID 140991763) has the molecular formula C29H52O2S and a molecular weight of 464.80 g/mol. Its IUPAC name is 1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol
PubChem CID140991763
Molecular FormulaC29H52O2S
Molecular Weight464.80 g/mol
Exact Mass464.37
IUPAC Name1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol
SMILESCCCCCCCCCCOC(O)CCSCCCCCCCCCCc1ccccc1
InChIInChI=1S/C29H52O2S/c1-2-3-4-5-6-10-13-19-25-31-29(30)24-27-32-26-20-14-11-8-7-9-12-16-21-28-22-17-15-18-23-28/h15,17-18,22-23,29-30H,2-14,16,19-21,24-27H2,1H3
InChIKeyHEYPVKUIJBERQA-UHFFFAOYSA-N
XLogP8.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.80
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol?
The IUPAC name of 1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol (CID 140991763) is 1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol.
What is the SMILES notation for 1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol?
The canonical SMILES for 1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol is CCCCCCCCCCOC(O)CCSCCCCCCCCCCc1ccccc1.
What is the InChIKey of 1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol?
The InChIKey is HEYPVKUIJBERQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O2S/c1-2-3-4-5-6-10-13-19-25-31-29(30)24-27-32-26-20-14-11-8-7-9-12-16-21-28-22-17-15-18-23-28/h15,17-18,22-23,29-30H,2-14,16,19-21,24-27H2,1H3.
What are the key properties of 1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol?
1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol has a molecular weight of 464.80 g/mol, XLogP of 8.95, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-3-(10-phenyldecylsulfanyl)propan-1-ol is sourced from PubChem (CID 140991763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).