8-(1,1-dioxothian-4-yl)octan-1-ol

C13H26O3S — CID 170976757

IUPAC8-(1,1-dioxothian-4-yl)octan-1-ol
SMILESO=S1(=O)CCC(CCCCCCCCO)CC1
InChIInChI=1S/C13H26O3S/c14-10-6-4-2-1-3-5-7-13-8-11-17(15,16)12-9-13/h13-14H,1-12H2
InChIKeyJEPBPIBPGKHEQU-UHFFFAOYSA-N
MW262.41 g/mol
LogP2.53
Rot. Bonds8

About 8-(1,1-dioxothian-4-yl)octan-1-ol

8-(1,1-dioxothian-4-yl)octan-1-ol (PubChem CID 170976757) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is 8-(1,1-dioxothian-4-yl)octan-1-ol.

Molecular Properties

Compound Name8-(1,1-dioxothian-4-yl)octan-1-ol
PubChem CID170976757
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Name8-(1,1-dioxothian-4-yl)octan-1-ol
SMILESO=S1(=O)CCC(CCCCCCCCO)CC1
InChIInChI=1S/C13H26O3S/c14-10-6-4-2-1-3-5-7-13-8-11-17(15,16)12-9-13/h13-14H,1-12H2
InChIKeyJEPBPIBPGKHEQU-UHFFFAOYSA-N
XLogP2.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,1-dioxothian-4-yl)octan-1-ol?
The IUPAC name of 8-(1,1-dioxothian-4-yl)octan-1-ol (CID 170976757) is 8-(1,1-dioxothian-4-yl)octan-1-ol.
What is the SMILES notation for 8-(1,1-dioxothian-4-yl)octan-1-ol?
The canonical SMILES for 8-(1,1-dioxothian-4-yl)octan-1-ol is O=S1(=O)CCC(CCCCCCCCO)CC1.
What is the InChIKey of 8-(1,1-dioxothian-4-yl)octan-1-ol?
The InChIKey is JEPBPIBPGKHEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c14-10-6-4-2-1-3-5-7-13-8-11-17(15,16)12-9-13/h13-14H,1-12H2.
What are the key properties of 8-(1,1-dioxothian-4-yl)octan-1-ol?
8-(1,1-dioxothian-4-yl)octan-1-ol has a molecular weight of 262.41 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1-dioxothian-4-yl)octan-1-ol is sourced from PubChem (CID 170976757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).