1-phenylsulfanylheptan-2-ol

C13H20OS — CID 13307674

IUPAC1-phenylsulfanylheptan-2-ol
SMILESCCCCCC(O)CSc1ccccc1
InChIInChI=1S/C13H20OS/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h4,6-7,9-10,12,14H,2-3,5,8,11H2,1H3
InChIKeyMKOCBNOPSRCIDZ-UHFFFAOYSA-N
MW224.37 g/mol
LogP3.72
Rot. Bonds7

About 1-phenylsulfanylheptan-2-ol

1-phenylsulfanylheptan-2-ol (PubChem CID 13307674) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-phenylsulfanylheptan-2-ol.

Molecular Properties

Compound Name1-phenylsulfanylheptan-2-ol
PubChem CID13307674
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name1-phenylsulfanylheptan-2-ol
SMILESCCCCCC(O)CSc1ccccc1
InChIInChI=1S/C13H20OS/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h4,6-7,9-10,12,14H,2-3,5,8,11H2,1H3
InChIKeyMKOCBNOPSRCIDZ-UHFFFAOYSA-N
XLogP3.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 53.72
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-phenylsulfanylheptan-2-ol?
The IUPAC name of 1-phenylsulfanylheptan-2-ol (CID 13307674) is 1-phenylsulfanylheptan-2-ol.
What is the SMILES notation for 1-phenylsulfanylheptan-2-ol?
The canonical SMILES for 1-phenylsulfanylheptan-2-ol is CCCCCC(O)CSc1ccccc1.
What is the InChIKey of 1-phenylsulfanylheptan-2-ol?
The InChIKey is MKOCBNOPSRCIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-2-3-5-8-12(14)11-15-13-9-6-4-7-10-13/h4,6-7,9-10,12,14H,2-3,5,8,11H2,1H3.
What are the key properties of 1-phenylsulfanylheptan-2-ol?
1-phenylsulfanylheptan-2-ol has a molecular weight of 224.37 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylheptan-2-ol is sourced from PubChem (CID 13307674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).