7-octylsulfanylheptan-1-ol

C15H32OS — CID 42647611

IUPAC7-octylsulfanylheptan-1-ol
SMILESCCCCCCCCSCCCCCCCO
InChIInChI=1S/C15H32OS/c1-2-3-4-5-8-11-14-17-15-12-9-6-7-10-13-16/h16H,2-15H2,1H3
InChIKeyAUXDZQKSFUXKAI-UHFFFAOYSA-N
MW260.49 g/mol
LogP5.02
Rot. Bonds14

About 7-octylsulfanylheptan-1-ol

7-octylsulfanylheptan-1-ol (PubChem CID 42647611) has the molecular formula C15H32OS and a molecular weight of 260.49 g/mol. Its IUPAC name is 7-octylsulfanylheptan-1-ol.

Molecular Properties

Compound Name7-octylsulfanylheptan-1-ol
PubChem CID42647611
Molecular FormulaC15H32OS
Molecular Weight260.49 g/mol
Exact Mass260.22
IUPAC Name7-octylsulfanylheptan-1-ol
SMILESCCCCCCCCSCCCCCCCO
InChIInChI=1S/C15H32OS/c1-2-3-4-5-8-11-14-17-15-12-9-6-7-10-13-16/h16H,2-15H2,1H3
InChIKeyAUXDZQKSFUXKAI-UHFFFAOYSA-N
XLogP5.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.49
LogP ≤ 55.02
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 7-octylsulfanylheptan-1-ol?
The IUPAC name of 7-octylsulfanylheptan-1-ol (CID 42647611) is 7-octylsulfanylheptan-1-ol.
What is the SMILES notation for 7-octylsulfanylheptan-1-ol?
The canonical SMILES for 7-octylsulfanylheptan-1-ol is CCCCCCCCSCCCCCCCO.
What is the InChIKey of 7-octylsulfanylheptan-1-ol?
The InChIKey is AUXDZQKSFUXKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32OS/c1-2-3-4-5-8-11-14-17-15-12-9-6-7-10-13-16/h16H,2-15H2,1H3.
What are the key properties of 7-octylsulfanylheptan-1-ol?
7-octylsulfanylheptan-1-ol has a molecular weight of 260.49 g/mol, XLogP of 5.02, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-octylsulfanylheptan-1-ol is sourced from PubChem (CID 42647611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).