1-phenylsulfanyloctan-2-ol

C14H22OS — CID 11276474

IUPAC1-phenylsulfanyloctan-2-ol
SMILESCCCCCCC(O)CSc1ccccc1
InChIInChI=1S/C14H22OS/c1-2-3-4-6-9-13(15)12-16-14-10-7-5-8-11-14/h5,7-8,10-11,13,15H,2-4,6,9,12H2,1H3
InChIKeyBLUFTJJNSIDBPB-UHFFFAOYSA-N
MW238.40 g/mol
LogP4.11
Rot. Bonds8

About 1-phenylsulfanyloctan-2-ol

1-phenylsulfanyloctan-2-ol (PubChem CID 11276474) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-phenylsulfanyloctan-2-ol.

Molecular Properties

Compound Name1-phenylsulfanyloctan-2-ol
PubChem CID11276474
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name1-phenylsulfanyloctan-2-ol
SMILESCCCCCCC(O)CSc1ccccc1
InChIInChI=1S/C14H22OS/c1-2-3-4-6-9-13(15)12-16-14-10-7-5-8-11-14/h5,7-8,10-11,13,15H,2-4,6,9,12H2,1H3
InChIKeyBLUFTJJNSIDBPB-UHFFFAOYSA-N
XLogP4.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-phenylsulfanyloctan-2-ol?
The IUPAC name of 1-phenylsulfanyloctan-2-ol (CID 11276474) is 1-phenylsulfanyloctan-2-ol.
What is the SMILES notation for 1-phenylsulfanyloctan-2-ol?
The canonical SMILES for 1-phenylsulfanyloctan-2-ol is CCCCCCC(O)CSc1ccccc1.
What is the InChIKey of 1-phenylsulfanyloctan-2-ol?
The InChIKey is BLUFTJJNSIDBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS/c1-2-3-4-6-9-13(15)12-16-14-10-7-5-8-11-14/h5,7-8,10-11,13,15H,2-4,6,9,12H2,1H3.
What are the key properties of 1-phenylsulfanyloctan-2-ol?
1-phenylsulfanyloctan-2-ol has a molecular weight of 238.40 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanyloctan-2-ol is sourced from PubChem (CID 11276474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).