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

C11H18OS2 — CID 615410

IUPAC3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol
SMILESCC1(C2=CC(O)CCC2)SCCCS1
InChIInChI=1S/C11H18OS2/c1-11(13-6-3-7-14-11)9-4-2-5-10(12)8-9/h8,10,12H,2-7H2,1H3
InChIKeyQMDVEVOZPORTGD-UHFFFAOYSA-N
MW230.40 g/mol
LogP3.04
Rot. Bonds1

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

3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol (PubChem CID 615410) has the molecular formula C11H18OS2 and a molecular weight of 230.40 g/mol. Its IUPAC name is 3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol
PubChem CID615410
Molecular FormulaC11H18OS2
Molecular Weight230.40 g/mol
Exact Mass230.08
IUPAC Name3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol
SMILESCC1(C2=CC(O)CCC2)SCCCS1
InChIInChI=1S/C11H18OS2/c1-11(13-6-3-7-14-11)9-4-2-5-10(12)8-9/h8,10,12H,2-7H2,1H3
InChIKeyQMDVEVOZPORTGD-UHFFFAOYSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-Ethenyl-1,5-dithiaspiro[5.5]undec-10-en-9-ol
CID 10398906
(E)-1-[2-(hydroxymethyl)-1,3-dithian-2-yl]-2-methylbut-2-en-1-ol
CID 11356765
8-Methyl-5-methylsulfanylmethyl-3-thiabicyclo[3.3.1]non-7-en-6-ol
CID 129742462
(1R)-1-[2-[(E)-5-hydroxypent-3-enyl]-1,3-dithian-2-yl]hexan-1-ol
CID 135030457
(E)-7-[2-[(1R)-1-hydroxyhexyl]-1,3-dithian-2-yl]hept-4-en-3-ol
CID 135030724
(3S)-4-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]butane-1,3-diol
CID 10901871
(1S,2R)-1-(cyclohexen-1-yl)-3-ethylsulfanyl-2-methylpropan-1-ol
CID 12120003
3-(1,3-Dithian-2-yl)-2-methylcyclohex-2-en-1-ol
CID 10775839
1-(Cyclohexen-1-yl)-1-(2-methyl-1,3-dithian-2-yl)ethanol
CID 16126016
Cyclohexen-1-yl(methylsulfanyl)methanol
CID 54330648
1-(4-Methyl-1,3-dithiolan-2-yl)dec-2-en-4-ol
CID 88789774
(1R,5R)-3-[1,3-dithian-2-yl(hydroxy)methyl]-2,5-dimethylcyclohex-2-en-1-ol
CID 141821187

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol?
The IUPAC name of 3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol (CID 615410) is 3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol.
What is the SMILES notation for 3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol?
The canonical SMILES for 3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol is CC1(C2=CC(O)CCC2)SCCCS1.
What is the InChIKey of 3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol?
The InChIKey is QMDVEVOZPORTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS2/c1-11(13-6-3-7-14-11)9-4-2-5-10(12)8-9/h8,10,12H,2-7H2,1H3.
What are the key properties of 3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol?
3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol has a molecular weight of 230.40 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,3-dithian-2-yl)cyclohex-2-en-1-ol is sourced from PubChem (CID 615410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).