(4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol

C13H20OS2 — CID 14465385

IUPAC(4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol
SMILESC=C(C)[C@H]1C=CC(O)(C2SCCCS2)CC1
InChIInChI=1S/C13H20OS2/c1-10(2)11-4-6-13(14,7-5-11)12-15-8-3-9-16-12/h4,6,11-12,14H,1,3,5,7-9H2,2H3/t11-,13?/m0/s1
InChIKeyMMJPTSHIJNMUMV-AMGKYWFPSA-N
MW256.44 g/mol
LogP3.46
Rot. Bonds2

About (4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol

(4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol (PubChem CID 14465385) has the molecular formula C13H20OS2 and a molecular weight of 256.44 g/mol. Its IUPAC name is (4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol
PubChem CID14465385
Molecular FormulaC13H20OS2
Molecular Weight256.44 g/mol
Exact Mass256.10
IUPAC Name(4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol
SMILESC=C(C)[C@H]1C=CC(O)(C2SCCCS2)CC1
InChIInChI=1S/C13H20OS2/c1-10(2)11-4-6-13(14,7-5-11)12-15-8-3-9-16-12/h4,6,11-12,14H,1,3,5,7-9H2,2H3/t11-,13?/m0/s1
InChIKeyMMJPTSHIJNMUMV-AMGKYWFPSA-N
XLogP3.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol?
The IUPAC name of (4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol (CID 14465385) is (4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol.
What is the SMILES notation for (4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol?
The canonical SMILES for (4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol is C=C(C)[C@H]1C=CC(O)(C2SCCCS2)CC1.
What is the InChIKey of (4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol?
The InChIKey is MMJPTSHIJNMUMV-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H20OS2/c1-10(2)11-4-6-13(14,7-5-11)12-15-8-3-9-16-12/h4,6,11-12,14H,1,3,5,7-9H2,2H3/t11-,13?/m0/s1.
What are the key properties of (4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol?
(4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol has a molecular weight of 256.44 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(1,3-dithian-2-yl)-4-prop-1-en-2-ylcyclohex-2-en-1-ol is sourced from PubChem (CID 14465385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).