(3R)-1-(1,3-dithian-2-yl)octan-3-ol

C12H24OS2 — CID 14466548

IUPAC(3R)-1-(1,3-dithian-2-yl)octan-3-ol
SMILESCCCCC[C@@H](O)CCC1SCCCS1
InChIInChI=1S/C12H24OS2/c1-2-3-4-6-11(13)7-8-12-14-9-5-10-15-12/h11-13H,2-10H2,1H3/t11-/m1/s1
InChIKeyCDASCAOTHNWFSA-LLVKDONJSA-N
MW248.46 g/mol
LogP3.90
Rot. Bonds7

About (3R)-1-(1,3-dithian-2-yl)octan-3-ol

(3R)-1-(1,3-dithian-2-yl)octan-3-ol (PubChem CID 14466548) has the molecular formula C12H24OS2 and a molecular weight of 248.46 g/mol. Its IUPAC name is (3R)-1-(1,3-dithian-2-yl)octan-3-ol.

Molecular Properties

Compound Name(3R)-1-(1,3-dithian-2-yl)octan-3-ol
PubChem CID14466548
Molecular FormulaC12H24OS2
Molecular Weight248.46 g/mol
Exact Mass248.13
IUPAC Name(3R)-1-(1,3-dithian-2-yl)octan-3-ol
SMILESCCCCC[C@@H](O)CCC1SCCCS1
InChIInChI=1S/C12H24OS2/c1-2-3-4-6-11(13)7-8-12-14-9-5-10-15-12/h11-13H,2-10H2,1H3/t11-/m1/s1
InChIKeyCDASCAOTHNWFSA-LLVKDONJSA-N
XLogP3.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.46
LogP ≤ 53.90
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 (3R)-1-(1,3-dithian-2-yl)octan-3-ol?
The IUPAC name of (3R)-1-(1,3-dithian-2-yl)octan-3-ol (CID 14466548) is (3R)-1-(1,3-dithian-2-yl)octan-3-ol.
What is the SMILES notation for (3R)-1-(1,3-dithian-2-yl)octan-3-ol?
The canonical SMILES for (3R)-1-(1,3-dithian-2-yl)octan-3-ol is CCCCC[C@@H](O)CCC1SCCCS1.
What is the InChIKey of (3R)-1-(1,3-dithian-2-yl)octan-3-ol?
The InChIKey is CDASCAOTHNWFSA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H24OS2/c1-2-3-4-6-11(13)7-8-12-14-9-5-10-15-12/h11-13H,2-10H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-1-(1,3-dithian-2-yl)octan-3-ol?
(3R)-1-(1,3-dithian-2-yl)octan-3-ol has a molecular weight of 248.46 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,3-dithian-2-yl)octan-3-ol is sourced from PubChem (CID 14466548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).