1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol

C13H22O2S2 — CID 14465367

IUPAC1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
SMILESCC(C)(O)C1C=CC(O)(C2SCCCS2)CC1
InChIInChI=1S/C13H22O2S2/c1-12(2,14)10-4-6-13(15,7-5-10)11-16-8-3-9-17-11/h4,6,10-11,14-15H,3,5,7-9H2,1-2H3
InChIKeyVELAUOHROYKNMB-UHFFFAOYSA-N
MW274.45 g/mol
LogP2.65
Rot. Bonds2

About 1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol

1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol (PubChem CID 14465367) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
PubChem CID14465367
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Name1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol
SMILESCC(C)(O)C1C=CC(O)(C2SCCCS2)CC1
InChIInChI=1S/C13H22O2S2/c1-12(2,14)10-4-6-13(15,7-5-10)11-16-8-3-9-17-11/h4,6,10-11,14-15H,3,5,7-9H2,1-2H3
InChIKeyVELAUOHROYKNMB-UHFFFAOYSA-N
XLogP2.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol?
The IUPAC name of 1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol (CID 14465367) is 1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol?
The canonical SMILES for 1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol is CC(C)(O)C1C=CC(O)(C2SCCCS2)CC1.
What is the InChIKey of 1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol?
The InChIKey is VELAUOHROYKNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2S2/c1-12(2,14)10-4-6-13(15,7-5-10)11-16-8-3-9-17-11/h4,6,10-11,14-15H,3,5,7-9H2,1-2H3.
What are the key properties of 1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol?
1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol has a molecular weight of 274.45 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)-4-(2-hydroxypropan-2-yl)cyclohex-2-en-1-ol is sourced from PubChem (CID 14465367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).