2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol

C13H14OS2 — CID 67544927

IUPAC2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol
SMILESCC1=CC2=c3cc(C)sc3=C(CCO)C2S1
InChIInChI=1S/C13H14OS2/c1-7-5-10-11-6-8(2)16-13(11)9(3-4-14)12(10)15-7/h5-6,12,14H,3-4H2,1-2H3
InChIKeyHDSHIUJFLUPWLD-UHFFFAOYSA-N
MW250.39 g/mol
LogP1.77
Rot. Bonds2

About 2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol

2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol (PubChem CID 67544927) has the molecular formula C13H14OS2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol.

Molecular Properties

Compound Name2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol
PubChem CID67544927
Molecular FormulaC13H14OS2
Molecular Weight250.39 g/mol
Exact Mass250.05
IUPAC Name2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol
SMILESCC1=CC2=c3cc(C)sc3=C(CCO)C2S1
InChIInChI=1S/C13H14OS2/c1-7-5-10-11-6-8(2)16-13(11)9(3-4-14)12(10)15-7/h5-6,12,14H,3-4H2,1-2H3
InChIKeyHDSHIUJFLUPWLD-UHFFFAOYSA-N
XLogP1.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol?
The IUPAC name of 2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol (CID 67544927) is 2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol.
What is the SMILES notation for 2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol?
The canonical SMILES for 2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol is CC1=CC2=c3cc(C)sc3=C(CCO)C2S1.
What is the InChIKey of 2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol?
The InChIKey is HDSHIUJFLUPWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS2/c1-7-5-10-11-6-8(2)16-13(11)9(3-4-14)12(10)15-7/h5-6,12,14H,3-4H2,1-2H3.
What are the key properties of 2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol?
2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol has a molecular weight of 250.39 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,10-dimethyl-5,9-dithiatricyclo[6.3.0.02,6]undeca-1,3,6,10-tetraen-7-yl)ethanol is sourced from PubChem (CID 67544927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).