8-(1-oxothian-4-yl)octan-1-ol

C13H26O2S — CID 174273631

IUPAC8-(1-oxothian-4-yl)octan-1-ol
SMILESO=S1CCC(CCCCCCCCO)CC1
InChIInChI=1S/C13H26O2S/c14-10-6-4-2-1-3-5-7-13-8-11-16(15)12-9-13/h13-14H,1-12H2
InChIKeyNDEXNBZGLFRNFK-UHFFFAOYSA-N
MW246.42 g/mol
LogP2.87
Rot. Bonds8

About 8-(1-oxothian-4-yl)octan-1-ol

8-(1-oxothian-4-yl)octan-1-ol (PubChem CID 174273631) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is 8-(1-oxothian-4-yl)octan-1-ol.

Molecular Properties

Compound Name8-(1-oxothian-4-yl)octan-1-ol
PubChem CID174273631
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name8-(1-oxothian-4-yl)octan-1-ol
SMILESO=S1CCC(CCCCCCCCO)CC1
InChIInChI=1S/C13H26O2S/c14-10-6-4-2-1-3-5-7-13-8-11-16(15)12-9-13/h13-14H,1-12H2
InChIKeyNDEXNBZGLFRNFK-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.87
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 8-(1-oxothian-4-yl)octan-1-ol?
The IUPAC name of 8-(1-oxothian-4-yl)octan-1-ol (CID 174273631) is 8-(1-oxothian-4-yl)octan-1-ol.
What is the SMILES notation for 8-(1-oxothian-4-yl)octan-1-ol?
The canonical SMILES for 8-(1-oxothian-4-yl)octan-1-ol is O=S1CCC(CCCCCCCCO)CC1.
What is the InChIKey of 8-(1-oxothian-4-yl)octan-1-ol?
The InChIKey is NDEXNBZGLFRNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c14-10-6-4-2-1-3-5-7-13-8-11-16(15)12-9-13/h13-14H,1-12H2.
What are the key properties of 8-(1-oxothian-4-yl)octan-1-ol?
8-(1-oxothian-4-yl)octan-1-ol has a molecular weight of 246.42 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-oxothian-4-yl)octan-1-ol is sourced from PubChem (CID 174273631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).