7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol

C14H28OS2 — CID 24976668

IUPAC7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol
SMILESCCC1(CCCCC(O)C(C)C)SCCCS1
InChIInChI=1S/C14H28OS2/c1-4-14(16-10-7-11-17-14)9-6-5-8-13(15)12(2)3/h12-13,15H,4-11H2,1-3H3
InChIKeyASUGBZWVCYYJCG-UHFFFAOYSA-N
MW276.51 g/mol
LogP4.54
Rot. Bonds7

About 7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol

7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol (PubChem CID 24976668) has the molecular formula C14H28OS2 and a molecular weight of 276.51 g/mol. Its IUPAC name is 7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol.

Molecular Properties

Compound Name7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol
PubChem CID24976668
Molecular FormulaC14H28OS2
Molecular Weight276.51 g/mol
Exact Mass276.16
IUPAC Name7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol
SMILESCCC1(CCCCC(O)C(C)C)SCCCS1
InChIInChI=1S/C14H28OS2/c1-4-14(16-10-7-11-17-14)9-6-5-8-13(15)12(2)3/h12-13,15H,4-11H2,1-3H3
InChIKeyASUGBZWVCYYJCG-UHFFFAOYSA-N
XLogP4.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.51
LogP ≤ 54.54
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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Related Compounds

6-Ethyl-2,3-dimethylthian-4-ol
CID 3430060
1,5-Dithiaspiro[5.11]heptadec-7-ylmethanol
CID 382564
(3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol
CID 11974077
2-Isopropyl-2-(alpha-Hydroxybutyl)-1,3-Dithiane
CID 14569688
(4S,6S)-7-(1,3-dithian-2-yl)-2,6-dimethylheptane-2,3,4-triol
CID 11197176
Cyclohexyl(1,3-dithian-2-yl)methanol
CID 12556860
1-(2-Tert-butyl-1,3-dithian-2-yl)butan-1-ol
CID 14569689
(1S,2R,6S)-2-(1,3-dithian-2-yl)-6-[(1S)-1-hydroxy-2-methylpropyl]cyclohexan-1-ol
CID 14764451
1-(2-nonyl-1,3-dithian-2-yl)propan-1-ol-2,2-D2
CID 44216792
(2S,3R)-1-(1,3-dithian-2-yl)-2-methylheptan-3-ol
CID 56945475
Cyclohexyl(1,3-dithiolan-2-yl)methanol
CID 102480166
1-(2-Hexyl-1,3-dithian-2-yl)propan-2-ol
CID 134985833

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol?
The IUPAC name of 7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol (CID 24976668) is 7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol.
What is the SMILES notation for 7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol?
The canonical SMILES for 7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol is CCC1(CCCCC(O)C(C)C)SCCCS1.
What is the InChIKey of 7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol?
The InChIKey is ASUGBZWVCYYJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28OS2/c1-4-14(16-10-7-11-17-14)9-6-5-8-13(15)12(2)3/h12-13,15H,4-11H2,1-3H3.
What are the key properties of 7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol?
7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol has a molecular weight of 276.51 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethyl-1,3-dithian-2-yl)-2-methylheptan-3-ol is sourced from PubChem (CID 24976668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).